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142057-47-4 | 1,3-Benzenedicarboxylic acid, 5-(phenylthio)-
CAS No: 142057-47-4 Catalog No: AG001HNV MDL No:
Product Description
Catalog Number:
AG001HNV
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-(phenylthio)-
CAS Number:
142057-47-4
Molecular Formula:
C14H10O4S
Molecular Weight:
274.2918
IUPAC Name:
5-phenylsulfanylbenzene-1,3-dicarboxylic acid
InChI:
InChI=1S/C14H10O4S/c15-13(16)9-6-10(14(17)18)8-12(7-9)19-11-4-2-1-3-5-11/h1-8H,(H,15,16)(H,17,18)
InChI Key:
XQJQTWGEBFALDS-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(Sc2ccccc2)cc(c1)C(=O)O
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.03g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
274.29g/mol
Monoisotopic Mass:
274.03g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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