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

C16H14F3NO4S — CID 85153116

IUPAC[[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(=NOS(=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
InChIKeyKCTJTEAYEGHHCS-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.68
Rot. Bonds5

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

[[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 85153116) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID85153116
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name[[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(=NOS(=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
InChIKeyKCTJTEAYEGHHCS-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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Related Compounds

1-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]-1-ethanone O-methyloxime
CID 9559796
[(Z)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dimethoxybenzenesulfonate
CID 5712857
[2,2-Difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261050
4-{[(4-Methylphenyl)sulfonyl]oxyimino}chromane
CID 5762919
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime tosylate
CID 71668408
2-Isopropyl-6-trifluoroacetyl anisole oxime tosylate
CID 71668411
2,6-Diisopropyl-3-trifluoroacetyl anisole oxime tosylate
CID 71668413
2,6-Diisopropyl-4-trifluoroacetyl anisole oxime tosylate
CID 71668422
2,3,3-Trifluoro-1-(3-methoxy-phenyl)-1-propenyl p-toluenesulfonate
CID 85402768
(E)-2-(((2,6-difluoro-4-methoxybenzylidene)amino)oxy)butyl 4-methylbenzenesulfonate
CID 91826157
(E)-2-(((2-fluoro-6-methoxybenzylidene)amino)oxy)butyl 4-methylbenzenesulfonate
CID 91826184
[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate
CID 134954279

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (CID 85153116) is [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is COc1cccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1.
What is the InChIKey of [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is KCTJTEAYEGHHCS-UHFFFAOYSA-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.
What are the key properties of [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
[[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 [[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 85153116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).