2,3,4-Trimethylbenzenesulfonic Acid - CAS 28987-67-9

Catalog:	BB020037
Product Name:	2,3,4-Trimethylbenzenesulfonic Acid
CAS:	28987-67-9
Synonyms:	2,3,4-trimethylbenzenesulfonic acid; 2,3,4-trimethylbenzenesulfonic acid

Technical Data

Patents

Computed Properties

IUPAC Name:	2,3,4-trimethylbenzenesulfonic acid
Description:	2,3,4-Trimethylbenzenesulfonic Acid (CAS# 28987-67-9 ) is a useful research chemical.
Molecular Weight:	200.25
Molecular Formula:	C9H12O3S
Canonical SMILES:	CC1=C(C(=C(C=C1)S(=O)(=O)O)C)C
InChI:	InChI=1S/C9H12O3S/c1-6-4-5-9(13(10,11)12)8(3)7(6)2/h4-5H,1-3H3,(H,10,11,12)
InChI Key:	XNJVIJQATFJERB-UHFFFAOYSA-N
LogP:	2.93930

Publication Number	Title	Priority Date
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Related Functional Groups

Sulfur Compounds

[123-43-3]
Sulfoacetic acid
[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[6633-90-5]
1,4-Butanedithiol diacetate
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol

Complexity:	265
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.05071541
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	200.05071541
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8