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100375-03-9 | Benzene, 1-bromo-4-[(phenylmethyl)sulfonyl]-
CAS No: 100375-03-9 Catalog No: AG0001TN MDL No:
Product Description
Catalog Number:
AG0001TN
Chemical Name:
Benzene, 1-bromo-4-[(phenylmethyl)sulfonyl]-
CAS Number:
100375-03-9
Molecular Formula:
C13H11BrO2S
Molecular Weight:
311.1942
IUPAC Name:
1-benzylsulfonyl-4-bromobenzene
InChI:
InChI=1S/C13H11BrO2S/c14-12-6-8-13(9-7-12)17(15,16)10-11-4-2-1-3-5-11/h1-9H,10H2
InChI Key:
NQWTVQBNZKSSSC-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)S(=O)(=O)Cc1ccccc1
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.966g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.193g/mol
Monoisotopic Mass:
309.966g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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