1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide

C9H8F3NO2S — CID 86071830

IUPAC1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide
SMILESCc1ccccc1C=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-7-4-2-3-5-8(7)6-13-16(14,15)9(10,11)12/h2-6H,1H3
InChIKeyVRARUQHVLILCDK-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.26
Rot. Bonds2

About 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide

1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide (PubChem CID 86071830) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide
PubChem CID86071830
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide
SMILESCc1ccccc1C=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-7-4-2-3-5-8(7)6-13-16(14,15)9(10,11)12/h2-6H,1H3
InChIKeyVRARUQHVLILCDK-UHFFFAOYSA-N
XLogP2.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide
CID 138395047
[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide
CID 138395048
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
CID 125477219
(S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 125477285
(NE,R)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11208178
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 17748530
(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 87446436
(NE)-N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89500889
(NE,R)-N-[(2,5-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 132145752
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfonamide
CID 135035056
Methanesulfonic acid, 2-[phenylmethylene]hydrazide
CID 6895714
(NE)-N-benzylidene-1,1,1-trifluoromethanesulfonamide
CID 13678597

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide (CID 86071830) is 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide is Cc1ccccc1C=NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide?
The InChIKey is VRARUQHVLILCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-7-4-2-3-5-8(7)6-13-16(14,15)9(10,11)12/h2-6H,1H3.
What are the key properties of 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide?
1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide has a molecular weight of 251.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(2-methylphenyl)methylidene]methanesulfonamide is sourced from PubChem (CID 86071830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).