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115678-59-6 | Cyclopentanecarboxylic acid, 3-bromo-4-(phenylsulfonyl)-, methyl ester
CAS No: 115678-59-6 Catalog No: AG000GQG MDL No:
Product Description
Catalog Number:
AG000GQG
Chemical Name:
Cyclopentanecarboxylic acid, 3-bromo-4-(phenylsulfonyl)-, methyl ester
CAS Number:
115678-59-6
Molecular Formula:
C13H15BrO4S
Molecular Weight:
347.2248
IUPAC Name:
methyl 3-(benzenesulfonyl)-4-bromocyclopentane-1-carboxylate
InChI:
InChI=1S/C13H15BrO4S/c1-18-13(15)9-7-11(14)12(8-9)19(16,17)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
InChI Key:
BPPGLCCCEMLRMB-UHFFFAOYSA-N
SMILES:
COC(=O)C1CC(C(C1)Br)S(=O)(=O)c1ccccc1
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.987g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.223g/mol
Monoisotopic Mass:
345.987g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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