2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid

C24H32O3S — CID 57412121

IUPAC2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid
SMILESCCCCCCCCCCOc1cccc(CSc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H32O3S/c1-2-3-4-5-6-7-8-11-17-27-21-14-12-13-20(18-21)19-28-23-16-10-9-15-22(23)24(25)26/h9-10,12-16,18H,2-8,11,17,19H2,1H3,(H,25,26)
InChIKeyHWAZPMWLAOQKBK-UHFFFAOYSA-N
MW400.58 g/mol
LogP7.20
Rot. Bonds14

About 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid

2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 57412121) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID57412121
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid
SMILESCCCCCCCCCCOc1cccc(CSc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H32O3S/c1-2-3-4-5-6-7-8-11-17-27-21-14-12-13-20(18-21)19-28-23-16-10-9-15-22(23)24(25)26/h9-10,12-16,18H,2-8,11,17,19H2,1H3,(H,25,26)
InChIKeyHWAZPMWLAOQKBK-UHFFFAOYSA-N
XLogP7.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 57.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid (CID 57412121) is 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid is CCCCCCCCCCOc1cccc(CSc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is HWAZPMWLAOQKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3S/c1-2-3-4-5-6-7-8-11-17-27-21-14-12-13-20(18-21)19-28-23-16-10-9-15-22(23)24(25)26/h9-10,12-16,18H,2-8,11,17,19H2,1H3,(H,25,26).
What are the key properties of 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid?
2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 400.58 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-decoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 57412121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).