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127906-79-0 | Benzoic acid, 2-[(3-hydroxyphenyl)thio]-
CAS No: 127906-79-0 Catalog No: AG000XK1 MDL No:
Product Description
Catalog Number:
AG000XK1
Chemical Name:
Benzoic acid, 2-[(3-hydroxyphenyl)thio]-
CAS Number:
127906-79-0
Molecular Formula:
C13H10O3S
Molecular Weight:
246.2817
IUPAC Name:
2-(3-hydroxyphenyl)sulfanylbenzoic acid
InChI:
InChI=1S/C13H10O3S/c14-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(15)16/h1-8,14H,(H,15,16)
InChI Key:
GCFXMTUUHMDOMG-UHFFFAOYSA-N
SMILES:
Oc1cccc(c1)Sc1ccccc1C(=O)O
Properties
Complexity:
269
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:
3.5
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