2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid

C15H14O3S — CID 91016277

IUPAC2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(CO)cc1
InChIInChI=1S/C15H14O3S/c16-9-11-5-7-13(8-6-11)19-10-12-3-1-2-4-14(12)15(17)18/h1-8,16H,9-10H2,(H,17,18)
InChIKeyXDJSBSNJWCSOOF-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid

2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid (PubChem CID 91016277) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
PubChem CID91016277
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(CO)cc1
InChIInChI=1S/C15H14O3S/c16-9-11-5-7-13(8-6-11)19-10-12-3-1-2-4-14(12)15(17)18/h1-8,16H,9-10H2,(H,17,18)
InChIKeyXDJSBSNJWCSOOF-UHFFFAOYSA-N
XLogP3.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
[4-(phenylsulfanylmethyl)phenyl]methanol
CID 59255239
2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 142967026
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid (CID 91016277) is 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1ccc(CO)cc1.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is XDJSBSNJWCSOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c16-9-11-5-7-13(8-6-11)19-10-12-3-1-2-4-14(12)15(17)18/h1-8,16H,9-10H2,(H,17,18).
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid?
2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 274.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 91016277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).