4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid

C15H12Cl2O3S — CID 20991767

IUPAC4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2O3S/c16-11-3-6-14(13(17)9-11)21-8-7-20-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyYZVCPSMVDXDUTA-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.86
Rot. Bonds6

About 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid

4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid (PubChem CID 20991767) has the molecular formula C15H12Cl2O3S and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
PubChem CID20991767
Molecular FormulaC15H12Cl2O3S
Molecular Weight343.23 g/mol
Exact Mass341.99
IUPAC Name4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2O3S/c16-11-3-6-14(13(17)9-11)21-8-7-20-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyYZVCPSMVDXDUTA-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.86
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

4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 22683549
3-chloro-4-(2-methoxyethylsulfanyl)benzoic acid
CID 63089662
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780
4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
CID 79129606
4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 61319257
2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103237902

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid (CID 20991767) is 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid is O=C(O)c1ccc(OCCSc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid?
The InChIKey is YZVCPSMVDXDUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3S/c16-11-3-6-14(13(17)9-11)21-8-7-20-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid?
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid has a molecular weight of 343.23 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 20991767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).