7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid

C20H23FO4S — CID 23047825

IUPAC7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23FO4S/c1-15-7-13-18(14-8-15)26(24,25)19(20(22)23)6-4-2-3-5-16-9-11-17(21)12-10-16/h7-14,19H,2-6H2,1H3,(H,22,23)
InChIKeyZDVAZTTVIAXRNX-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.16
Rot. Bonds9

About 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid

7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid (PubChem CID 23047825) has the molecular formula C20H23FO4S and a molecular weight of 378.47 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
PubChem CID23047825
Molecular FormulaC20H23FO4S
Molecular Weight378.47 g/mol
Exact Mass378.13
IUPAC Name7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23FO4S/c1-15-7-13-18(14-8-15)26(24,25)19(20(22)23)6-4-2-3-5-16-9-11-17(21)12-10-16/h7-14,19H,2-6H2,1H3,(H,22,23)
InChIKeyZDVAZTTVIAXRNX-UHFFFAOYSA-N
XLogP4.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid (CID 23047825) is 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid is Cc1ccc(S(=O)(=O)C(CCCCCc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
The InChIKey is ZDVAZTTVIAXRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4S/c1-15-7-13-18(14-8-15)26(24,25)19(20(22)23)6-4-2-3-5-16-9-11-17(21)12-10-16/h7-14,19H,2-6H2,1H3,(H,22,23).
What are the key properties of 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid?
7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid is sourced from PubChem (CID 23047825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).