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113815-00-2 | Pentanoic acid, 4-oxo-5-(phenylsulfonyl)-
CAS No: 113815-00-2 Catalog No: AG0009SI MDL No:
Product Description
Catalog Number:
AG0009SI
Chemical Name:
Pentanoic acid, 4-oxo-5-(phenylsulfonyl)-
CAS Number:
113815-00-2
Molecular Formula:
C11H12O5S
Molecular Weight:
256.2750
IUPAC Name:
5-(benzenesulfonyl)-4-oxopentanoic acid
InChI:
InChI=1S/C11H12O5S/c12-9(6-7-11(13)14)8-17(15,16)10-4-2-1-3-5-10/h1-5H,6-8H2,(H,13,14)
InChI Key:
VCNSHNIIKRJABC-UHFFFAOYSA-N
SMILES:
O=C(CS(=O)(=O)c1ccccc1)CCC(=O)O
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.041g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.272g/mol
Monoisotopic Mass:
256.041g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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