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1186663-65-9 | 3-Methyl-4-(methylsulfonyl)benzoic Acid
CAS No: 1186663-65-9 Catalog No: AG003JPR MDL No:MFCD12828714
Product Description
Catalog Number:
AG003JPR
Chemical Name:
3-Methyl-4-(methylsulfonyl)benzoic Acid
CAS Number:
1186663-65-9
Molecular Formula:
C9H10O4S
Molecular Weight:
214.2383
MDL Number:
MFCD12828714
IUPAC Name:
3-methyl-4-methylsulfonylbenzoic acid
InChI:
InChI=1S/C9H10O4S/c1-6-5-7(9(10)11)3-4-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11)
InChI Key:
JVBNILACPMFONW-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)C)S(=O)(=O)C
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.03g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
214.235g/mol
Monoisotopic Mass:
214.03g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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