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

C16H14F3NO3S — CID 11703173

IUPAC[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(/C(=N/OS(=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/b20-15-
InChIKeyGHAOMANCFBUXTJ-HKWRFOASSA-N
MW357.35 g/mol
LogP3.98
Rot. Bonds4

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

[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 11703173) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID11703173
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(/C(=N/OS(=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/b20-15-
InChIKeyGHAOMANCFBUXTJ-HKWRFOASSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate (CID 11703173) is [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is GHAOMANCFBUXTJ-HKWRFOASSA-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/b20-15-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[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 [(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 11703173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).