3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid

C16H15ClO3S — CID 63530993

IUPAC3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClO3S/c17-13-5-2-7-15(11-13)21-9-3-8-20-14-6-1-4-12(10-14)16(18)19/h1-2,4-7,10-11H,3,8-9H2,(H,18,19)
InChIKeyJLVSXIBHCYNTMR-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.60
Rot. Bonds7

About 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid

3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid (PubChem CID 63530993) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
PubChem CID63530993
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClO3S/c17-13-5-2-7-15(11-13)21-9-3-8-20-14-6-1-4-12(10-14)16(18)19/h1-2,4-7,10-11H,3,8-9H2,(H,18,19)
InChIKeyJLVSXIBHCYNTMR-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.60
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

3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 22683549
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
CID 107782738
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid?
The IUPAC name of 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid (CID 63530993) is 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid.
What is the SMILES notation for 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid?
The canonical SMILES for 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid is O=C(O)c1cccc(OCCCSc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid?
The InChIKey is JLVSXIBHCYNTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c17-13-5-2-7-15(11-13)21-9-3-8-20-14-6-1-4-12(10-14)16(18)19/h1-2,4-7,10-11H,3,8-9H2,(H,18,19).
What are the key properties of 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid?
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid has a molecular weight of 322.81 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid is sourced from PubChem (CID 63530993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).