2-chloro-4-(3-methylsulfanylphenyl)benzoic acid

C14H11ClO2S — CID 53226407

IUPAC2-chloro-4-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C14H11ClO2S/c1-18-11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17)
InChIKeyGTMNOIXXPJLALF-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.43
Rot. Bonds3

About 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid

2-chloro-4-(3-methylsulfanylphenyl)benzoic acid (PubChem CID 53226407) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylsulfanylphenyl)benzoic acid
PubChem CID53226407
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name2-chloro-4-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C14H11ClO2S/c1-18-11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17)
InChIKeyGTMNOIXXPJLALF-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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Related Compounds

2-chloro-4-phenylbenzoic acid
CID 21487426
3-chloro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226408
2-chloro-4-(3-fluoro-2-methylphenyl)benzoic acid
CID 53225530
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226391
3-fluoro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226399
4-(3-carbamoyl-4-chlorophenyl)-2-chlorobenzoic acid
CID 53228066
(2,4-dichlorophenyl)-(3-methylsulfanylphenyl)methanone
CID 146007568
2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid
CID 53226579
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
2-chloro-4-(5-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid (CID 53226407) is 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid is CSc1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid?
The InChIKey is GTMNOIXXPJLALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-18-11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17).
What are the key properties of 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid?
2-chloro-4-(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 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 53226407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).