1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide

C8H5F6NO3S — CID 87990871

IUPAC1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide
SMILESO=S(=O)(N(OC(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F6NO3S/c9-7(10,11)18-15(6-4-2-1-3-5-6)19(16,17)8(12,13)14/h1-5H
InChIKeyMNPYKTOCHDLBFI-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.79
Rot. Bonds3

About 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide

1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide (PubChem CID 87990871) has the molecular formula C8H5F6NO3S and a molecular weight of 309.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide
PubChem CID87990871
Molecular FormulaC8H5F6NO3S
Molecular Weight309.19 g/mol
Exact Mass308.99
IUPAC Name1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide
SMILESO=S(=O)(N(OC(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F6NO3S/c9-7(10,11)18-15(6-4-2-1-3-5-6)19(16,17)8(12,13)14/h1-5H
InChIKeyMNPYKTOCHDLBFI-UHFFFAOYSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-N-phenylmethanesulfonamide
CID 68012
Phenyl triflimide
CID 142176
Methanesulfonamide, N-(2,4-difluorophenyl)-1,1,1-trifluoro-
CID 90085
Methanesulfonamide, N-(3,4-difluorophenyl)-
CID 669158
P-Fluoro CF3-methanesulfonanilide
CID 2317189
M-Fluoro CF3-methanesulfonanilide
CID 23274155
N-(2,4-Difluorophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 138396373
Aniline trifluoromethanesulfonate
CID 13555608
Anilinium triflate
CID 87373195
N-Phenyltrifluoromethanesulfinamide
CID 12157373
1,1,1-trifluoro-N-(2-fluorophenyl)methanesulfonamide
CID 13498496
1,1,1-trifluoro-N-phenylmethanesulfonimidic acid
CID 14986693

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide (CID 87990871) is 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide is O=S(=O)(N(OC(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide?
The InChIKey is MNPYKTOCHDLBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6NO3S/c9-7(10,11)18-15(6-4-2-1-3-5-6)19(16,17)8(12,13)14/h1-5H.
What are the key properties of 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide?
1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide has a molecular weight of 309.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide is sourced from PubChem (CID 87990871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).