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5345-27-7 | 3-(Methylsulfonyl)benzoic acid
CAS No: 5345-27-7 Catalog No: AG003I8Y MDL No:MFCD00216488
Product Description
Catalog Number:
AG003I8Y
Chemical Name:
3-(Methylsulfonyl)benzoic acid
CAS Number:
5345-27-7
Molecular Formula:
C8H8O4S
Molecular Weight:
200.2117
MDL Number:
MFCD00216488
IUPAC Name:
3-methylsulfonylbenzoic acid
InChI:
InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key:
KUTBMATZUQWFSR-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)C
NSC Number:
3019
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.014g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
200.208g/mol
Monoisotopic Mass:
200.014g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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