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146431-33-6 | Benzoic acid, 5-bromo-2-(methylsulfonyl)-
CAS No: 146431-33-6 Catalog No: AG001E13 MDL No:MFCD23701693
Product Description
Catalog Number:
AG001E13
Chemical Name:
Benzoic acid, 5-bromo-2-(methylsulfonyl)-
CAS Number:
146431-33-6
Molecular Formula:
C8H7BrO4S
Molecular Weight:
279.1078
MDL Number:
MFCD23701693
IUPAC Name:
5-bromo-2-methylsulfonylbenzoic acid
InChI:
InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChI Key:
HUGYEDOXFXCAGW-UHFFFAOYSA-N
SMILES:
Brc1ccc(c(c1)C(=O)O)S(=O)(=O)C
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.925g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.104g/mol
Monoisotopic Mass:
277.925g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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