3-chloro-5-(3-methylsulfanylphenyl)benzoic acid

C14H11ClO2S — CID 53226408

IUPAC3-chloro-5-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H11ClO2S/c1-18-13-4-2-3-9(8-13)10-5-11(14(16)17)7-12(15)6-10/h2-8H,1H3,(H,16,17)
InChIKeyLWVALXSXWCCLEO-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.43
Rot. Bonds3

About 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid

3-chloro-5-(3-methylsulfanylphenyl)benzoic acid (PubChem CID 53226408) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(3-methylsulfanylphenyl)benzoic acid
PubChem CID53226408
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name3-chloro-5-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H11ClO2S/c1-18-13-4-2-3-9(8-13)10-5-11(14(16)17)7-12(15)6-10/h2-8H,1H3,(H,16,17)
InChIKeyLWVALXSXWCCLEO-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid (CID 53226408) is 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid is CSc1cccc(-c2cc(Cl)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid?
The InChIKey is LWVALXSXWCCLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-18-13-4-2-3-9(8-13)10-5-11(14(16)17)7-12(15)6-10/h2-8H,1H3,(H,16,17).
What are the key properties of 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid?
3-chloro-5-(3-methylsulfanylphenyl)benzoic acid has a molecular weight of 278.76 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 53226408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).