2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid

C20H21F3O4S — CID 23047895

IUPAC2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid
SMILESO=C(O)C(CCCCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21F3O4S/c21-20(22,23)16-10-7-9-15(14-16)8-3-1-6-13-18(19(24)25)28(26,27)17-11-4-2-5-12-17/h2,4-5,7,9-12,14,18H,1,3,6,8,13H2,(H,24,25)
InChIKeyAOZADBGJCYMALG-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.74
Rot. Bonds9

About 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid

2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid (PubChem CID 23047895) has the molecular formula C20H21F3O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid
PubChem CID23047895
Molecular FormulaC20H21F3O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid
SMILESO=C(O)C(CCCCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21F3O4S/c21-20(22,23)16-10-7-9-15(14-16)8-3-1-6-13-18(19(24)25)28(26,27)17-11-4-2-5-12-17/h2,4-5,7,9-12,14,18H,1,3,6,8,13H2,(H,24,25)
InChIKeyAOZADBGJCYMALG-UHFFFAOYSA-N
XLogP4.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.74
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-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid (CID 23047895) is 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid is O=C(O)C(CCCCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
The InChIKey is AOZADBGJCYMALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4S/c21-20(22,23)16-10-7-9-15(14-16)8-3-1-6-13-18(19(24)25)28(26,27)17-11-4-2-5-12-17/h2,4-5,7,9-12,14,18H,1,3,6,8,13H2,(H,24,25).
What are the key properties of 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid?
2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid has a molecular weight of 414.45 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid is sourced from PubChem (CID 23047895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).