[(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate

C23H30F3NO4SSi — CID 46930820

IUPAC[(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\c2ccc(C(C)O[Si](C)(C)C(C)(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C23H30F3NO4SSi/c1-16-8-14-20(15-9-16)32(28,29)31-27-21(23(24,25)26)19-12-10-18(11-13-19)17(2)30-33(6,7)22(3,4)5/h8-15,17H,1-7H3/b27-21+
InChIKeyRNIABEBTPLDHNL-SZXQPVLSSA-N
MW501.64 g/mol
LogP6.75
Rot. Bonds7

About [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate

[(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 46930820) has the molecular formula C23H30F3NO4SSi and a molecular weight of 501.64 g/mol. Its IUPAC name is [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
PubChem CID46930820
Molecular FormulaC23H30F3NO4SSi
Molecular Weight501.64 g/mol
Exact Mass501.16
IUPAC Name[(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\c2ccc(C(C)O[Si](C)(C)C(C)(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C23H30F3NO4SSi/c1-16-8-14-20(15-9-16)32(28,29)31-27-21(23(24,25)26)19-12-10-18(11-13-19)17(2)30-33(6,7)22(3,4)5/h8-15,17H,1-7H3/b27-21+
InChIKeyRNIABEBTPLDHNL-SZXQPVLSSA-N
XLogP6.75
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 56.75
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'}

Analyze [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 46900587
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 59801368
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801370
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 59801371
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801377
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801382
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801391
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
CID 59801392
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801400
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801402
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
CID 59801404
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801409

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (CID 46930820) is [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(\c2ccc(C(C)O[Si](C)(C)C(C)(C)C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is RNIABEBTPLDHNL-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H30F3NO4SSi/c1-16-8-14-20(15-9-16)32(28,29)31-27-21(23(24,25)26)19-12-10-18(11-13-19)17(2)30-33(6,7)22(3,4)5/h8-15,17H,1-7H3/b27-21+.
What are the key properties of [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
[(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 501.64 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 46930820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).