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

C22H28F3NO4SSi — CID 86650170

IUPAC[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H28F3NO4SSi/c1-16-7-13-19(14-8-16)31(27,28)30-26-20(22(23,24)25)18-11-9-17(10-12-18)15-29-32(5,6)21(2,3)4/h7-14H,15H2,1-6H3
InChIKeyQGOUWLJEIYYHJB-UHFFFAOYSA-N
MW487.62 g/mol
LogP6.19
Rot. Bonds7

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

[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 86650170) has the molecular formula C22H28F3NO4SSi and a molecular weight of 487.62 g/mol. Its IUPAC name is [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
PubChem CID86650170
Molecular FormulaC22H28F3NO4SSi
Molecular Weight487.62 g/mol
Exact Mass487.15
IUPAC Name[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H28F3NO4SSi/c1-16-7-13-19(14-8-16)31(27,28)30-26-20(22(23,24)25)18-11-9-17(10-12-18)15-29-32(5,6)21(2,3)4/h7-14H,15H2,1-6H3
InChIKeyQGOUWLJEIYYHJB-UHFFFAOYSA-N
XLogP6.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.19
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

[(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
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801377
[(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
[[2,2,2-Trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 72565719
[[2,2,2-Trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 72565721
[1-[4-(1-Hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 72565728

Frequently Asked Questions

What is the IUPAC name of [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (CID 86650170) is [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is QGOUWLJEIYYHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO4SSi/c1-16-7-13-19(14-8-16)31(27,28)30-26-20(22(23,24)25)18-11-9-17(10-12-18)15-29-32(5,6)21(2,3)4/h7-14H,15H2,1-6H3.
What are the key properties of [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 487.62 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 86650170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).