[(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate

C10H10F3NO3S — CID 23557597

IUPAC[(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
SMILESCc1ccc(/C(=N\OS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3S/c1-7-3-5-8(6-4-7)9(10(11,12)13)14-17-18(2,15)16/h3-6H,1-2H3/b14-9+
InChIKeyHKTJEXSBIFCXSX-NTEUORMPSA-N
MW281.26 g/mol
LogP2.24
Rot. Bonds3

About [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate

[(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate (PubChem CID 23557597) has the molecular formula C10H10F3NO3S and a molecular weight of 281.26 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
PubChem CID23557597
Molecular FormulaC10H10F3NO3S
Molecular Weight281.26 g/mol
Exact Mass281.03
IUPAC Name[(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
SMILESCc1ccc(/C(=N\OS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3S/c1-7-3-5-8(6-4-7)9(10(11,12)13)14-17-18(2,15)16/h3-6H,1-2H3/b14-9+
InChIKeyHKTJEXSBIFCXSX-NTEUORMPSA-N
XLogP2.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(4-methylphenyl)ethylidene]methanesulfonohydrazide
CID 5333863
N-{1-[4-(Trifluoromethyl)phenyl]ethylidene}hydroxylamine
CID 5959048
2,2,2-Trifluoro-1-(p-tolyl)ethanone oxime
CID 11579322
1-(4-(trifluoromethyl)phenyl)ethanone O-methyl oxime
CID 13808126
N-(diphenylmethylene)methanesulfonamide
CID 13140019
N-(4-Trifluoromethylbenzylidene)methanesulfonamide
CID 9581578
[Bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate
CID 10960591
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-Tosyl Oxime
CID 57355060
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
Dimethyl(1-phenylethylidene)azanium;trifluoromethanesulfonate
CID 134988876

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate (CID 23557597) is [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate is Cc1ccc(/C(=N\OS(C)(=O)=O)C(F)(F)F)cc1.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
The InChIKey is HKTJEXSBIFCXSX-NTEUORMPSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-7-3-5-8(6-4-7)9(10(11,12)13)14-17-18(2,15)16/h3-6H,1-2H3/b14-9+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
[(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate has a molecular weight of 281.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate is sourced from PubChem (CID 23557597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).