[(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate

C32H24F3NO4S — CID 164755717

IUPAC[(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCc1cccc2c(C(=O)/C(=N/OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)c3ccccc3cc12
InChIInChI=1S/C32H24F3NO4S/c1-2-9-21-13-8-15-27-28(21)20-23-12-6-7-14-26(23)29(27)31(37)30(22-10-4-3-5-11-22)36-40-41(38,39)25-18-16-24(17-19-25)32(33,34)35/h3-8,10-20H,2,9H2,1H3/b36-30+
InChIKeyCHTGMEASJUUCCD-FMIFUCRQSA-N
MW575.61 g/mol
LogP7.96
Rot. Bonds8

About [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate

[(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 164755717) has the molecular formula C32H24F3NO4S and a molecular weight of 575.61 g/mol. Its IUPAC name is [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate
PubChem CID164755717
Molecular FormulaC32H24F3NO4S
Molecular Weight575.61 g/mol
Exact Mass575.14
IUPAC Name[(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESCCCc1cccc2c(C(=O)/C(=N/OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)c3ccccc3cc12
InChIInChI=1S/C32H24F3NO4S/c1-2-9-21-13-8-15-27-28(21)20-23-12-6-7-14-26(23)29(27)31(37)30(22-10-4-3-5-11-22)36-40-41(38,39)25-18-16-24(17-19-25)32(33,34)35/h3-8,10-20H,2,9H2,1H3/b36-30+
InChIKeyCHTGMEASJUUCCD-FMIFUCRQSA-N
XLogP7.96
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
CID 174116849
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
CID 134520723
(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
CID 172947463
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzenesulfonate;[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-1,2-diphenylethylidene]amino] benzenesulfonate;(benzhydrylideneamino) 4-methylbenzenesulfonate;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-phenylethylideneamino] naphthalene-1-sulfinate;[(E)-[phenyl(pyridin-1-ium-2-yl)methylidene]amino] benzenesulfonate;trifluoromethanesulfonate
CID 172935699
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate
CID 53342119
[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
CID 164755718
1-ethyl-7-(trifluoromethyl)anthracene
CID 151657359
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
[(E)-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-oxo-2-[4-(oxolan-2-ylmethoxy)naphthalen-1-yl]ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate
CID 164755735
[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755691
ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate
CID 54532875

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate (CID 164755717) is [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate is CCCc1cccc2c(C(=O)/C(=N/OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)c3ccccc3cc12.
What is the InChIKey of [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is CHTGMEASJUUCCD-FMIFUCRQSA-N. The full InChI is InChI=1S/C32H24F3NO4S/c1-2-9-21-13-8-15-27-28(21)20-23-12-6-7-14-26(23)29(27)31(37)30(22-10-4-3-5-11-22)36-40-41(38,39)25-18-16-24(17-19-25)32(33,34)35/h3-8,10-20H,2,9H2,1H3/b36-30+.
What are the key properties of [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
[(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 575.61 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-oxo-1-phenyl-2-(4-propylanthracen-9-yl)ethylidene]amino] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 164755717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).