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114879-31-1 | [1,1'-Biphenyl]-4-carboxylic acid, 4'-sulfo-
CAS No: 114879-31-1 Catalog No: AG000FES MDL No:
Product Description
Catalog Number:
AG000FES
Chemical Name:
[1,1'-Biphenyl]-4-carboxylic acid, 4'-sulfo-
CAS Number:
114879-31-1
Molecular Formula:
C13H10O5S
Molecular Weight:
278.2805
IUPAC Name:
4-(4-sulfophenyl)benzoic acid
InChI:
InChI=1S/C13H10O5S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(8-6-10)19(16,17)18/h1-8H,(H,14,15)(H,16,17,18)
InChI Key:
PWULGFUNKQJPNG-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.025g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
278.278g/mol
Monoisotopic Mass:
278.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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