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

C16H14F3NO3S — CID 57355060

IUPAC[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3S/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-23-24(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyGHAOMANCFBUXTJ-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.98
Rot. Bonds4

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

[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 57355060) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID57355060
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3S/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-23-24(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyGHAOMANCFBUXTJ-UHFFFAOYSA-N
XLogP3.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.98
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'}

Analyze [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate (CID 57355060) is [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is GHAOMANCFBUXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-23-24(21,22)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 357.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 57355060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).