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

C13H9ClO3S — CID 91879664

IUPAC2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(O)cc2)cc1Cl
InChIInChI=1S/C13H9ClO3S/c14-12-7-10(5-6-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7,15H,(H,16,17)
InChIKeyUPNJQRQHHOSQFR-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.89
Rot. Bonds3

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

2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid (PubChem CID 91879664) has the molecular formula C13H9ClO3S and a molecular weight of 280.73 g/mol. Its IUPAC name is 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
PubChem CID91879664
Molecular FormulaC13H9ClO3S
Molecular Weight280.73 g/mol
Exact Mass280.00
IUPAC Name2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(O)cc2)cc1Cl
InChIInChI=1S/C13H9ClO3S/c14-12-7-10(5-6-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7,15H,(H,16,17)
InChIKeyUPNJQRQHHOSQFR-UHFFFAOYSA-N
XLogP3.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid (CID 91879664) is 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccc(O)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid?
The InChIKey is UPNJQRQHHOSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3S/c14-12-7-10(5-6-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7,15H,(H,16,17).
What are the key properties of 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid?
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid has a molecular weight of 280.73 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91879664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).