5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide

C12H15F4NO3S — CID 102747732

IUPAC5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide
SMILESNS(=O)(=O)CCCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4NO3S/c13-11-5-4-9(8-10(11)12(14,15)16)20-6-2-1-3-7-21(17,18)19/h4-5,8H,1-3,6-7H2,(H2,17,18,19)
InChIKeySCYDHVCTNXLVHE-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.68
Rot. Bonds7

About 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide

5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide (PubChem CID 102747732) has the molecular formula C12H15F4NO3S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide
PubChem CID102747732
Molecular FormulaC12H15F4NO3S
Molecular Weight329.31 g/mol
Exact Mass329.07
IUPAC Name5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide
SMILESNS(=O)(=O)CCCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4NO3S/c13-11-5-4-9(8-10(11)12(14,15)16)20-6-2-1-3-7-21(17,18)19/h4-5,8H,1-3,6-7H2,(H2,17,18,19)
InChIKeySCYDHVCTNXLVHE-UHFFFAOYSA-N
XLogP2.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.68
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 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide (CID 102747732) is 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide is NS(=O)(=O)CCCCCOc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide?
The InChIKey is SCYDHVCTNXLVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO3S/c13-11-5-4-9(8-10(11)12(14,15)16)20-6-2-1-3-7-21(17,18)19/h4-5,8H,1-3,6-7H2,(H2,17,18,19).
What are the key properties of 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide?
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide has a molecular weight of 329.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide is sourced from PubChem (CID 102747732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).