[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate

C24H32F3NO4SSi — CID 46900587

IUPAC[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\c2ccc(C(C)C)c(O[Si](C)(C)C(C)(C)C)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H32F3NO4SSi/c1-16(2)20-14-11-18(15-21(20)31-34(7,8)23(4,5)6)22(24(25,26)27)28-32-33(29,30)19-12-9-17(3)10-13-19/h9-16H,1-8H3/b28-22+
InChIKeyKOAPHNPPQUICHE-XAYXJRQQSA-N
MW515.67 g/mol
LogP7.17
Rot. Bonds7

About [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate

[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 46900587) has the molecular formula C24H32F3NO4SSi and a molecular weight of 515.67 g/mol. Its IUPAC name is [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
PubChem CID46900587
Molecular FormulaC24H32F3NO4SSi
Molecular Weight515.67 g/mol
Exact Mass515.18
IUPAC Name[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\c2ccc(C(C)C)c(O[Si](C)(C)C(C)(C)C)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H32F3NO4SSi/c1-16(2)20-14-11-18(15-21(20)31-34(7,8)23(4,5)6)22(24(25,26)27)28-32-33(29,30)19-12-9-17(3)10-13-19/h9-16H,1-8H3/b28-22+
InChIKeyKOAPHNPPQUICHE-XAYXJRQQSA-N
XLogP7.17
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-Diisopropyl-3-trifluoroacetyl anisole oxime tosylate
CID 71668413
1-(4-((tert.-butyldimethylsilyloxy)methyl)phenyl)-2,2,2-trifluoroethanone O-tosyl oxime
CID 86650170
1-[4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]phenyl]-2,2,2-trifluoro-ethanone O-[(4-Methylphenyl)sulfonyl]oxime
CID 13063201
[(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 46930820
1-(4-(((t-Butyldimethylsilyl)oxy)methyl)phenyl)-2,2,2-trifluoroethan-1-one o-tosyl oxime
CID 124629922

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (CID 46900587) is [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(\c2ccc(C(C)C)c(O[Si](C)(C)C(C)(C)C)c2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is KOAPHNPPQUICHE-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H32F3NO4SSi/c1-16(2)20-14-11-18(15-21(20)31-34(7,8)23(4,5)6)22(24(25,26)27)28-32-33(29,30)19-12-9-17(3)10-13-19/h9-16H,1-8H3/b28-22+.
What are the key properties of [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 515.67 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 46900587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).