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

C13H9ClO3S — CID 91879639

IUPAC4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(O)cc2Cl)cc1
InChIInChI=1S/C13H9ClO3S/c14-11-7-9(15)3-6-12(11)18-10-4-1-8(2-5-10)13(16)17/h1-7,15H,(H,16,17)
InChIKeyHDJSNDIIEKIMJU-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.89
Rot. Bonds3

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

4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid (PubChem CID 91879639) has the molecular formula C13H9ClO3S and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
PubChem CID91879639
Molecular FormulaC13H9ClO3S
Molecular Weight280.73 g/mol
Exact Mass280.00
IUPAC Name4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(O)cc2Cl)cc1
InChIInChI=1S/C13H9ClO3S/c14-11-7-9(15)3-6-12(11)18-10-4-1-8(2-5-10)13(16)17/h1-7,15H,(H,16,17)
InChIKeyHDJSNDIIEKIMJU-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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Related Compounds

3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
CID 91879983
4-(4-amino-2-chlorophenyl)sulfanylphenol
CID 91879703
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 71231895
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
4-(2-chloro-4-ethylphenyl)sulfanylphenol
CID 91879878
4-hydroxy(11C)benzoic acid
CID 11275035
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
[3-chloro-4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 145162699

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid (CID 91879639) is 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccc(O)cc2Cl)cc1.
What is the InChIKey of 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid?
The InChIKey is HDJSNDIIEKIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3S/c14-11-7-9(15)3-6-12(11)18-10-4-1-8(2-5-10)13(16)17/h1-7,15H,(H,16,17).
What are the key properties of 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid?
4-(2-chloro-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 4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91879639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).