3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid

C15H12Cl2O3S — CID 22683549

IUPAC3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H12Cl2O3S/c16-11-4-5-13(17)14(9-11)21-7-6-20-12-3-1-2-10(8-12)15(18)19/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyNMCNLVYCYLQHAA-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.86
Rot. Bonds6

About 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid

3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid (PubChem CID 22683549) has the molecular formula C15H12Cl2O3S and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
PubChem CID22683549
Molecular FormulaC15H12Cl2O3S
Molecular Weight343.23 g/mol
Exact Mass341.99
IUPAC Name3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H12Cl2O3S/c16-11-4-5-13(17)14(9-11)21-7-6-20-12-3-1-2-10(8-12)15(18)19/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyNMCNLVYCYLQHAA-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

3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
2-(2,5-dichlorophenyl)sulfanylethyl 4-hydroxybenzoate
CID 7695990
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid (CID 22683549) is 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid is O=C(O)c1cccc(OCCSc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid?
The InChIKey is NMCNLVYCYLQHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3S/c16-11-4-5-13(17)14(9-11)21-7-6-20-12-3-1-2-10(8-12)15(18)19/h1-5,8-9H,6-7H2,(H,18,19).
What are the key properties of 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid?
3-[2-(2,5-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 3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 22683549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).