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128950-13-0 | Benzoic acid, 3-[(4-hydroxyphenyl)thio]-
CAS No: 128950-13-0 Catalog No: AG000YOO MDL No:
Product Description
Catalog Number:
AG000YOO
Chemical Name:
Benzoic acid, 3-[(4-hydroxyphenyl)thio]-
CAS Number:
128950-13-0
Molecular Formula:
C13H10O3S
Molecular Weight:
246.2817
IUPAC Name:
3-(4-hydroxyphenyl)sulfanylbenzoic acid
InChI:
InChI=1S/C13H10O3S/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8,14H,(H,15,16)
InChI Key:
IKZIEHJSODHPOB-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)Sc1cccc(c1)C(=O)O
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.035g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
246.28g/mol
Monoisotopic Mass:
246.035g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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