[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate

C16H14F3NO4S — CID 10474476

IUPAC[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1cccc(/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4S/c1-11-6-8-14(9-7-11)25(21,22)24-20-15(16(17,18)19)12-4-3-5-13(10-12)23-2/h3-10H,1-2H3/b20-15+
InChIKeyKCTJTEAYEGHHCS-HMMYKYKNSA-N
MW373.35 g/mol
LogP3.68
Rot. Bonds5

About [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate

[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 10474476) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID10474476
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1cccc(/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4S/c1-11-6-8-14(9-7-11)25(21,22)24-20-15(16(17,18)19)12-4-3-5-13(10-12)23-2/h3-10H,1-2H3/b20-15+
InChIKeyKCTJTEAYEGHHCS-HMMYKYKNSA-N
XLogP3.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-trifluoro-1-(3-methoxyphenyl)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 [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (CID 10474476) is [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is COc1cccc(/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is KCTJTEAYEGHHCS-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-11-6-8-14(9-7-11)25(21,22)24-20-15(16(17,18)19)12-4-3-5-13(10-12)23-2/h3-10H,1-2H3/b20-15+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 373.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 10474476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).