7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid

C20H21F3O4S — CID 23047780

IUPAC7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid
SMILESO=C(O)C(CCCCCc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3O4S/c21-20(22,23)16-11-7-12-17(14-16)28(26,27)18(19(24)25)13-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,11-12,14,18H,2,5-6,10,13H2,(H,24,25)
InChIKeyNQQPTYXVOLXLCQ-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.74
Rot. Bonds9

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

7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid (PubChem CID 23047780) has the molecular formula C20H21F3O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid.

Molecular Properties

Compound Name7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid
PubChem CID23047780
Molecular FormulaC20H21F3O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid
SMILESO=C(O)C(CCCCCc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3O4S/c21-20(22,23)16-11-7-12-17(14-16)28(26,27)18(19(24)25)13-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,11-12,14,18H,2,5-6,10,13H2,(H,24,25)
InChIKeyNQQPTYXVOLXLCQ-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 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
The IUPAC name of 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid (CID 23047780) is 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid.
What is the SMILES notation for 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
The canonical SMILES for 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid is O=C(O)C(CCCCCc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
The InChIKey is NQQPTYXVOLXLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4S/c21-20(22,23)16-11-7-12-17(14-16)28(26,27)18(19(24)25)13-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,11-12,14,18H,2,5-6,10,13H2,(H,24,25).
What are the key properties of 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic 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 7-phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid is sourced from PubChem (CID 23047780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).