2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid

C15H13ClO3S — CID 67457593

IUPAC2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid
SMILESCC(Sc1ccc(C(=O)O)c(Cl)c1)c1ccccc1O
InChIInChI=1S/C15H13ClO3S/c1-9(11-4-2-3-5-14(11)17)20-10-6-7-12(15(18)19)13(16)8-10/h2-9,17H,1H3,(H,18,19)
InChIKeyOGTMFMPLPSTKTH-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.60
Rot. Bonds4

About 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid

2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid (PubChem CID 67457593) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid
PubChem CID67457593
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid
SMILESCC(Sc1ccc(C(=O)O)c(Cl)c1)c1ccccc1O
InChIInChI=1S/C15H13ClO3S/c1-9(11-4-2-3-5-14(11)17)20-10-6-7-12(15(18)19)13(16)8-10/h2-9,17H,1H3,(H,18,19)
InChIKeyOGTMFMPLPSTKTH-UHFFFAOYSA-N
XLogP4.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-tert-butylsulfanyl-2-chlorobenzoic acid
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2-chloro-4-phenylbenzoic acid
CID 21487426
2-methyl-4-propan-2-ylsulfanylbenzoic acid
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2-chloro-4-(1-phenylethylsulfanyl)aniline
CID 79149539
2-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N,4-dimethylbenzamide
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5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 78979671
2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62947769

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid (CID 67457593) is 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid is CC(Sc1ccc(C(=O)O)c(Cl)c1)c1ccccc1O.
What is the InChIKey of 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid?
The InChIKey is OGTMFMPLPSTKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-9(11-4-2-3-5-14(11)17)20-10-6-7-12(15(18)19)13(16)8-10/h2-9,17H,1H3,(H,18,19).
What are the key properties of 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid?
2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid has a molecular weight of 308.79 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 67457593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).