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

C16H14F3NO4S — CID 85087969

IUPAC[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c1-11-3-9-14(10-4-11)25(21,22)24-20-15(16(17,18)19)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3
InChIKeyARGICORFGIJBDZ-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.68
Rot. Bonds5

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

[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 85087969) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID85087969
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c1-11-3-9-14(10-4-11)25(21,22)24-20-15(16(17,18)19)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3
InChIKeyARGICORFGIJBDZ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (CID 85087969) is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is ARGICORFGIJBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-11-3-9-14(10-4-11)25(21,22)24-20-15(16(17,18)19)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
[[2,2,2-trifluoro-1-(4-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 [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 85087969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).