3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid

C13H10O3S — CID 142716231

IUPAC3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccc(O)cc2)c1S
InChIInChI=1S/C13H10O3S/c14-9-6-4-8(5-7-9)10-2-1-3-11(12(10)17)13(15)16/h1-7,14,17H,(H,15,16)
InChIKeyNVMXWMIALLTHLY-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.05
Rot. Bonds2

About 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid

3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid (PubChem CID 142716231) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid
PubChem CID142716231
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccc(O)cc2)c1S
InChIInChI=1S/C13H10O3S/c14-9-6-4-8(5-7-9)10-2-1-3-11(12(10)17)13(15)16/h1-7,14,17H,(H,15,16)
InChIKeyNVMXWMIALLTHLY-UHFFFAOYSA-N
XLogP3.05
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid (CID 142716231) is 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid is O=C(O)c1cccc(-c2ccc(O)cc2)c1S.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid?
The InChIKey is NVMXWMIALLTHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c14-9-6-4-8(5-7-9)10-2-1-3-11(12(10)17)13(15)16/h1-7,14,17H,(H,15,16).
What are the key properties of 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid?
3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid has a molecular weight of 246.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-sulfanylbenzoic acid is sourced from PubChem (CID 142716231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).