4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid

C16H15ClO3S — CID 45409305

IUPAC4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3S/c17-14-5-7-15(8-6-14)20-9-10-21-11-12-1-3-13(4-2-12)16(18)19/h1-8H,9-11H2,(H,18,19)
InChIKeyVZBNOMRKOYFZMB-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.35
Rot. Bonds7

About 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid

4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid (PubChem CID 45409305) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
PubChem CID45409305
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3S/c17-14-5-7-15(8-6-14)20-9-10-21-11-12-1-3-13(4-2-12)16(18)19/h1-8H,9-11H2,(H,18,19)
InChIKeyVZBNOMRKOYFZMB-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
CID 14882883
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115
4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70486056
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(4-methylphenoxy)butanamide
CID 21367179
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61304899
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid?
The IUPAC name of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid (CID 45409305) is 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid?
The InChIKey is VZBNOMRKOYFZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c17-14-5-7-15(8-6-14)20-9-10-21-11-12-1-3-13(4-2-12)16(18)19/h1-8H,9-11H2,(H,18,19).
What are the key properties of 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid?
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid has a molecular weight of 322.81 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 45409305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).