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176309-02-7 | Benzoic acid, 4-bromo-5-(chlorosulfonyl)-2-methyl-
CAS No: 176309-02-7 Catalog No: AG0024KX MDL No:
Product Description
Catalog Number:
AG0024KX
Chemical Name:
Benzoic acid, 4-bromo-5-(chlorosulfonyl)-2-methyl-
CAS Number:
176309-02-7
Molecular Formula:
C8H6BrClO4S
Molecular Weight:
313.5528
IUPAC Name:
4-bromo-5-chlorosulfonyl-2-methylbenzoic acid
InChI:
InChI=1S/C8H6BrClO4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChI Key:
BQEQTMSCWSAVQS-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(c(cc1C)Br)S(=O)(=O)Cl
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.886g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.546g/mol
Monoisotopic Mass:
311.886g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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