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176308-97-7 | Benzoic acid, 4-bromo-2-methyl-5-(methylsulfonyl)-, methyl ester
CAS No: 176308-97-7 Catalog No: AG0024KY MDL No:
Product Description
Catalog Number:
AG0024KY
Chemical Name:
Benzoic acid, 4-bromo-2-methyl-5-(methylsulfonyl)-, methyl ester
CAS Number:
176308-97-7
Molecular Formula:
C10H11BrO4S
Molecular Weight:
307.1609
IUPAC Name:
methyl 4-bromo-2-methyl-5-methylsulfonylbenzoate
InChI:
InChI=1S/C10H11BrO4S/c1-6-4-8(11)9(16(3,13)14)5-7(6)10(12)15-2/h4-5H,1-3H3
InChI Key:
QXEUTIBQTXUECQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(c(cc1C)Br)S(=O)(=O)C
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.956g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
307.158g/mol
Monoisotopic Mass:
305.956g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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