[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate

C11H12F3NO5S2 — CID 142271865

IUPAC[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate
SMILESCc1ccc(S(=O)(=O)CCS(=O)(=O)O/N=C/C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO5S2/c1-9-2-4-10(5-3-9)21(16,17)6-7-22(18,19)20-15-8-11(12,13)14/h2-5,8H,6-7H2,1H3/b15-8+
InChIKeyKRHSLIIENLVNGQ-OVCLIPMQSA-N
MW359.35 g/mol
LogP1.66
Rot. Bonds6

About [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate

[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate (PubChem CID 142271865) has the molecular formula C11H12F3NO5S2 and a molecular weight of 359.35 g/mol. Its IUPAC name is [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate.

Molecular Properties

Compound Name[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate
PubChem CID142271865
Molecular FormulaC11H12F3NO5S2
Molecular Weight359.35 g/mol
Exact Mass359.01
IUPAC Name[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate
SMILESCc1ccc(S(=O)(=O)CCS(=O)(=O)O/N=C/C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO5S2/c1-9-2-4-10(5-3-9)21(16,17)6-7-22(18,19)20-15-8-11(12,13)14/h2-5,8H,6-7H2,1H3/b15-8+
InChIKeyKRHSLIIENLVNGQ-OVCLIPMQSA-N
XLogP1.66
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate
CID 89235594
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
CID 71325415
1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene
CID 162047256
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene
CID 11398689
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919

Frequently Asked Questions

What is the IUPAC name of [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate?
The IUPAC name of [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate (CID 142271865) is [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate.
What is the SMILES notation for [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate?
The canonical SMILES for [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate is Cc1ccc(S(=O)(=O)CCS(=O)(=O)O/N=C/C(F)(F)F)cc1.
What is the InChIKey of [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate?
The InChIKey is KRHSLIIENLVNGQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H12F3NO5S2/c1-9-2-4-10(5-3-9)21(16,17)6-7-22(18,19)20-15-8-11(12,13)14/h2-5,8H,6-7H2,1H3/b15-8+.
What are the key properties of [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate?
[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate has a molecular weight of 359.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate is sourced from PubChem (CID 142271865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).