3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide

C12H14F3NO3S — CID 69116258

IUPAC3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)11-9(8-4-6-19-7-5-8)2-1-3-10(11)20(16,17)18/h1-3,8H,4-7H2,(H2,16,17,18)
InChIKeyJPLCBGOFLACCAA-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.25
Rot. Bonds2

About 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide

3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 69116258) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID69116258
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)11-9(8-4-6-19-7-5-8)2-1-3-10(11)20(16,17)18/h1-3,8H,4-7H2,(H2,16,17,18)
InChIKeyJPLCBGOFLACCAA-UHFFFAOYSA-N
XLogP2.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide (CID 69116258) is 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1cccc(C2CCOCC2)c1C(F)(F)F.
What is the InChIKey of 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JPLCBGOFLACCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)11-9(8-4-6-19-7-5-8)2-1-3-10(11)20(16,17)18/h1-3,8H,4-7H2,(H2,16,17,18).
What are the key properties of 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 309.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69116258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).