4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid

C15H13ClO3S — CID 20992125

IUPAC4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3S/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyDXDFNCPZILVFGS-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.21
Rot. Bonds6

About 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid

4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid (PubChem CID 20992125) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
PubChem CID20992125
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3S/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyDXDFNCPZILVFGS-UHFFFAOYSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61304899
N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 38000614
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-chloro(13C)benzoic acid
CID 66995527

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid (CID 20992125) is 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid is O=C(O)c1ccc(OCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid?
The InChIKey is DXDFNCPZILVFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid?
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid has a molecular weight of 308.79 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 20992125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).