2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid

C14H12O3S — CID 54911360

IUPAC2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(O)cc1
InChIInChI=1S/C14H12O3S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8,15H,9H2,(H,16,17)
InChIKeyCFTIVVVEJSNHSL-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.38
Rot. Bonds4

About 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid

2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid (PubChem CID 54911360) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
PubChem CID54911360
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(O)cc1
InChIInChI=1S/C14H12O3S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8,15H,9H2,(H,16,17)
InChIKeyCFTIVVVEJSNHSL-UHFFFAOYSA-N
XLogP3.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
4-[(2-methylphenyl)methylsulfanyl]phenol
CID 60865685
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 71089344
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 142967026
2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
CID 10039011
2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
CID 22784520

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid (CID 54911360) is 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1ccc(O)cc1.
What is the InChIKey of 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is CFTIVVVEJSNHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8,15H,9H2,(H,16,17).
What are the key properties of 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid?
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 260.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 54911360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).