2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid

C21H23F3O4S — CID 23047709

IUPAC2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C21H23F3O4S/c1-15-10-12-18(13-11-15)29(27,28)19(20(25)26)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-14,19H,2-4,6,9H2,1H3,(H,25,26)
InChIKeyRCUPNYNUXPNQGC-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.04
Rot. Bonds9

About 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid

2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid (PubChem CID 23047709) has the molecular formula C21H23F3O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid
PubChem CID23047709
Molecular FormulaC21H23F3O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C21H23F3O4S/c1-15-10-12-18(13-11-15)29(27,28)19(20(25)26)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-14,19H,2-4,6,9H2,1H3,(H,25,26)
InChIKeyRCUPNYNUXPNQGC-UHFFFAOYSA-N
XLogP5.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.04
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-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid (CID 23047709) is 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid is Cc1ccc(S(=O)(=O)C(CCCCCc2cccc(C(F)(F)F)c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
The InChIKey is RCUPNYNUXPNQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4S/c1-15-10-12-18(13-11-15)29(27,28)19(20(25)26)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-14,19H,2-4,6,9H2,1H3,(H,25,26).
What are the key properties of 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid has a molecular weight of 428.47 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoic acid is sourced from PubChem (CID 23047709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).