3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid

C15H13ClO2S — CID 91878865

IUPAC3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C15H13ClO2S/c1-2-10-3-6-12(7-4-10)19-14-8-5-11(15(17)18)9-13(14)16/h3-9H,2H2,1H3,(H,17,18)
InChIKeyJOLCPQVKSFITAO-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.75
Rot. Bonds4

About 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid

3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid (PubChem CID 91878865) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
PubChem CID91878865
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C15H13ClO2S/c1-2-10-3-6-12(7-4-10)19-14-8-5-11(15(17)18)9-13(14)16/h3-9H,2H2,1H3,(H,17,18)
InChIKeyJOLCPQVKSFITAO-UHFFFAOYSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879639
4-(2-chloro-4-ethylphenyl)sulfanylphenol
CID 91879878
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65041084
4-ethylbenzoic acid;formaldehyde
CID 155718391
[3-chloro-4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 145162699
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid (CID 91878865) is 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid is CCc1ccc(Sc2ccc(C(=O)O)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid?
The InChIKey is JOLCPQVKSFITAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-2-10-3-6-12(7-4-10)19-14-8-5-11(15(17)18)9-13(14)16/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid?
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid has a molecular weight of 292.79 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).