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81454-02-6 | 4-Oxo-4-(1-(phenylsulfonyl);-1H-pyrrol-3-yl);butanoic acid
CAS No: 81454-02-6 Catalog No: AG005KJU MDL No:MFCD03791247
Product Description
Catalog Number:
AG005KJU
Chemical Name:
4-Oxo-4-(1-(phenylsulfonyl);-1H-pyrrol-3-yl);butanoic acid
CAS Number:
81454-02-6
Molecular Formula:
C14H13NO5S
Molecular Weight:
307.3217
MDL Number:
MFCD03791247
IUPAC Name:
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
InChI:
InChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18)
InChI Key:
VNZRUVRYEKLZAR-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.051g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.32g/mol
Monoisotopic Mass:
307.051g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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