[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium

C26H37NO3PSSi+ — CID 91124719

IUPAC[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium
SMILESC=[P+](C)[Si](OCC1CC2CC2CN1S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H37NO3PSSi/c1-20-12-14-24(15-13-20)32(28,29)27-18-22-16-21(22)17-23(27)19-30-33(31(5)6,26(2,3)4)25-10-8-7-9-11-25/h7-15,21-23H,5,16-19H2,1-4,6H3/q+1
InChIKeyQPMSVGYTTOHIMC-UHFFFAOYSA-N
MW502.71 g/mol
LogP5.10
Rot. Bonds7

About [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium

[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium (PubChem CID 91124719) has the molecular formula C26H37NO3PSSi+ and a molecular weight of 502.71 g/mol. Its IUPAC name is [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium.

Molecular Properties

Compound Name[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium
PubChem CID91124719
Molecular FormulaC26H37NO3PSSi+
Molecular Weight502.71 g/mol
Exact Mass502.20
IUPAC Name[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium
SMILESC=[P+](C)[Si](OCC1CC2CC2CN1S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H37NO3PSSi/c1-20-12-14-24(15-13-20)32(28,29)27-18-22-16-21(22)17-23(27)19-30-33(31(5)6,26(2,3)4)25-10-8-7-9-11-25/h7-15,21-23H,5,16-19H2,1-4,6H3/q+1
InChIKeyQPMSVGYTTOHIMC-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium 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

tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 12964134
1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
CID 10651650
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol
CID 11763350
tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
CID 59053091
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396023
[(2S,4R)-4-azido-1-methylsulfonylpyrrolidin-2-yl]methoxy-tert-butyl-diphenylsilane
CID 140846362
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
The IUPAC name of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium (CID 91124719) is [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium.
What is the SMILES notation for [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
The canonical SMILES for [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium is C=[P+](C)[Si](OCC1CC2CC2CN1S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
The InChIKey is QPMSVGYTTOHIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3PSSi/c1-20-12-14-24(15-13-20)32(28,29)27-18-22-16-21(22)17-23(27)19-30-33(31(5)6,26(2,3)4)25-10-8-7-9-11-25/h7-15,21-23H,5,16-19H2,1-4,6H3/q+1.
What are the key properties of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium has a molecular weight of 502.71 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium is sourced from PubChem (CID 91124719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).