[(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate

C24H30F3NO4S — CID 71668408

IUPAC[(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(C(C)C)cc(CC/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C24H30F3NO4S/c1-15(2)20-13-18(14-21(16(3)4)23(20)31-6)9-12-22(24(25,26)27)28-32-33(29,30)19-10-7-17(5)8-11-19/h7-8,10-11,13-16H,9,12H2,1-6H3/b28-22+
InChIKeyVXKZOBQNEAWCQS-XAYXJRQQSA-N
MW485.57 g/mol
LogP6.51
Rot. Bonds9

About [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate

[(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 71668408) has the molecular formula C24H30F3NO4S and a molecular weight of 485.57 g/mol. Its IUPAC name is [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID71668408
Molecular FormulaC24H30F3NO4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name[(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(C(C)C)cc(CC/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C24H30F3NO4S/c1-15(2)20-13-18(14-21(16(3)4)23(20)31-6)9-12-22(24(25,26)27)28-32-33(29,30)19-10-7-17(5)8-11-19/h7-8,10-11,13-16H,9,12H2,1-6H3/b28-22+
InChIKeyVXKZOBQNEAWCQS-XAYXJRQQSA-N
XLogP6.51
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 56.51
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

[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 172963344
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 159042953
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 140521128
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
N'-(4-methylphenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 2797423
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
[4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 5268811
carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172944991
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096

Frequently Asked Questions

What is the IUPAC name of [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate (CID 71668408) is [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate is COc1c(C(C)C)cc(CC/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C(C)C.
What is the InChIKey of [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is VXKZOBQNEAWCQS-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H30F3NO4S/c1-15(2)20-13-18(14-21(16(3)4)23(20)31-6)9-12-22(24(25,26)27)28-32-33(29,30)19-10-7-17(5)8-11-19/h7-8,10-11,13-16H,9,12H2,1-6H3/b28-22+.
What are the key properties of [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate?
[(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 485.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1,1,1-trifluoro-4-[4-methoxy-3,5-di(propan-2-yl)phenyl]butan-2-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 71668408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).