TRIFLUOROMETHANE SULFONIC ACID

Mainterm	TRIFLUOROMETHANE SULFONIC ACID
Doc Type	NIL
CAS Reg.No.(or other ID)	1493-13-6
Regnum	173.395

From www.fda.gov

2D Structure
CID	62406
IUPAC Name	trifluoromethanesulfonic acid
InChI	InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
InChI Key	ITMCEJHCFYSIIV-UHFFFAOYSA-N
Canonical SMILES	C(F)(F)(F)S(=O)(=O)O
Molecular Formula	CF3SO3H
Wikipedia	triflic acid

From Pubchem

Property Name	Property Value
Molecular Weight	150.071
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Complexity	158.0
CACTVS Substructure Key Fingerprint	A A A D c Q A A M Y B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A Q Q A C A A A A A A A A B A A A A A A A I I A A A A A A H A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	62.8
Monoisotopic Mass	149.96
Exact Mass	149.96
XLogP3	None
XLogP3-AA	0.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9675
Human Intestinal Absorption	HIA+	0.9658
Caco-2 Permeability	Caco2-	0.6171
P-glycoprotein Substrate	Non-substrate	0.9343
P-glycoprotein Inhibitor	Non-inhibitor	0.8860
P-glycoprotein Inhibitor	Non-inhibitor	0.9934
Renal Organic Cation Transporter	Non-inhibitor	0.9540
Distribution
Subcellular localization	Mitochondria	0.5307
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7971
CYP450 2D6 Substrate	Non-substrate	0.8053
CYP450 3A4 Substrate	Non-substrate	0.7009
CYP450 1A2 Inhibitor	Non-inhibitor	0.7921
CYP450 2C9 Inhibitor	Non-inhibitor	0.8292
CYP450 2D6 Inhibitor	Non-inhibitor	0.9013
CYP450 2C19 Inhibitor	Non-inhibitor	0.8003
CYP450 3A4 Inhibitor	Non-inhibitor	0.9792
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9736
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9397
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8974
AMES Toxicity	Non AMES toxic	0.6723
Carcinogens	Carcinogens	0.8760
Fish Toxicity	Low FHMT	0.5577
Tetrahymena Pyriformis Toxicity	High TPT	0.5169
Honey Bee Toxicity	High HBT	0.7822
Biodegradation	Not ready biodegradable	0.7809
Acute Oral Toxicity	II	0.7273
Carcinogenicity (Three-class)	Non-required	0.6918

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8445	LogS
Caco-2 Permeability	0.2263	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.3350	LD50, mol/kg
Fish Toxicity	1.8473	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2387	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic sulfonic acids and derivatives
Subclass	Organosulfonic acids and derivatives
Intermediate Tree Nodes	Alkanesulfonic acids and derivatives - Alkanesulfonic acids
Direct Parent	Trifluoromethanesulfonates
Alternative Parents	Sulfonyls Hydrocarbon derivatives Organic oxides Methanesulfonates Organofluorides Trihalomethanes Organosulfonic acids Alkyl fluorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Trifluoromethanesulfonate - Sulfonyl - Organosulfonic acid - Methanesulfonate - Trihalomethane - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl group.