TOLUENESULFONATE, P-, ION

General Information

From www.fda.gov

2D Structure
CID	85570
IUPAC Name	4-methylbenzenesulfonate
InChI	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1
InChI Key	JOXIMZWYDAKGHI-UHFFFAOYSA-M
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)[O-]
Molecular Formula	C7H7O3S-
Wikipedia	toluene-4-sulfonate

From Pubchem

Property Name	Property Value
Molecular Weight	171.19
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	193.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g M A 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 w A A A A A A A A A A A B A A A A G A Q A A A A A D A C A W A A y A Y A A A A K A A i B C A H B C A E A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g A A O E A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	65.6
Monoisotopic Mass	171.012
Exact Mass	171.012
Compound Is Canonicalized	True
Formal Charge	-1
Heavy Atom Count	11
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9677
Human Intestinal Absorption	HIA+	0.9351
Caco-2 Permeability	Caco2-	0.5675
P-glycoprotein Substrate	Non-substrate	0.8670
P-glycoprotein Inhibitor	Non-inhibitor	0.9074
P-glycoprotein Inhibitor	Non-inhibitor	0.9766
Renal Organic Cation Transporter	Non-inhibitor	0.9064
Distribution
Subcellular localization	Plasma membrane	0.5349
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7460
CYP450 2D6 Substrate	Non-substrate	0.7730
CYP450 3A4 Substrate	Non-substrate	0.7095
CYP450 1A2 Inhibitor	Non-inhibitor	0.6927
CYP450 2C9 Inhibitor	Non-inhibitor	0.5953
CYP450 2D6 Inhibitor	Non-inhibitor	0.8939
CYP450 2C19 Inhibitor	Non-inhibitor	0.5121
CYP450 3A4 Inhibitor	Non-inhibitor	0.9742
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8721
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8484
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9385
AMES Toxicity	Non AMES toxic	0.6718
Carcinogens	Carcinogens	0.8160
Fish Toxicity	High FHMT	0.7456
Tetrahymena Pyriformis Toxicity	Low TPT	0.7882
Honey Bee Toxicity	High HBT	0.7319
Biodegradation	Ready biodegradable	0.8697
Acute Oral Toxicity	III	0.8490
Carcinogenicity (Three-class)	Non-required	0.6048

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.6215	LogS
Caco-2 Permeability	0.7345	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0926	LD50, mol/kg
Fish Toxicity	1.9090	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0494	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	p-Methylbenzenesulfonates
Alternative Parents	Sulfonyls Organic anions Hydrocarbon derivatives Organic oxides Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organosulfonic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic anion - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.

From ClassyFire