CAS 3453-83-6 | 2,4,6-Trimethylbenzenesulfonic acid | CAS Number 3453-83-6

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3453-83-6 | 2,4,6-Trimethylbenzenesulfonic acid

CAS No: 3453-83-6 Catalog No: AG003HIH MDL No:MFCD00007482

Product Description

Catalog Number:

AG003HIH

Chemical Name:

2,4,6-Trimethylbenzenesulfonic acid

CAS Number:

3453-83-6

Molecular Formula:

C9H12O3S

Molecular Weight:

200.2548

MDL Number:

MFCD00007482

IUPAC Name:

2,4,6-trimethylbenzenesulfonic acid

InChI:

InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

InChI Key:

LXFQSRIDYRFTJW-UHFFFAOYSA-N

SMILES:

Cc1cc(C)cc(c1S(=O)(=O)O)C

EC Number:

222-379-3

NSC Number:

5233

Properties

Complexity:

253

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

200.051g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

200.252g/mol

Monoisotopic Mass:

200.051g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

62.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.8

Literature

Title	Journal
4-{2-[4-(Dimethyl-amino)-phen-yl]ethen-yl}-1-methyl-pyridinium 2,4,6-trimethyl-benzene-sulfonate monohydrate.	Acta crystallographica. Section E, Structure reports online 20110401
1lambda(4),4lambda(4),8lambda(4),11lambda(4)-Tetrathiacyclotetradecane-1,4,7,10-tetraylidenetetraaminium tetrakis(2,4,6-trimethylbenzenesulfonate).	Acta crystallographica. Section C, Crystal structure communications 20050601
Polymorphism in ammonium 2,4,6-trimethylbenzenesulfonate.	Acta crystallographica. Section C, Crystal structure communications 20050301