[[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide

C33H37NO3S2Si — CID 177397187

IUPAC[[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide
SMILESC=C[C@@H](C[S+]([N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H37NO3S2Si/c1-6-28(37-40(33(3,4)5,31-18-12-8-13-19-31)32-20-14-9-15-21-32)26-38(29-16-10-7-11-17-29)34-39(35,36)30-24-22-27(2)23-25-30/h6-25,28H,1,26H2,2-5H3/t28-,38?/m0/s1
InChIKeyHGSHAWUBAUQUHO-XRTOLJPQSA-N
MW587.88 g/mol
LogP6.78
Rot. Bonds11

About [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide

[[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide (PubChem CID 177397187) has the molecular formula C33H37NO3S2Si and a molecular weight of 587.88 g/mol. Its IUPAC name is [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name[[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide
PubChem CID177397187
Molecular FormulaC33H37NO3S2Si
Molecular Weight587.88 g/mol
Exact Mass587.20
IUPAC Name[[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide
SMILESC=C[C@@H](C[S+]([N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H37NO3S2Si/c1-6-28(37-40(33(3,4)5,31-18-12-8-13-19-31)32-20-14-9-15-21-32)26-38(29-16-10-7-11-17-29)34-39(35,36)30-24-22-27(2)23-25-30/h6-25,28H,1,26H2,2-5H3/t28-,38?/m0/s1
InChIKeyHGSHAWUBAUQUHO-XRTOLJPQSA-N
XLogP6.78
TPSA57.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.88
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide?
The IUPAC name of [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide (CID 177397187) is [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide is C=C[C@@H](C[S+]([N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide?
The InChIKey is HGSHAWUBAUQUHO-XRTOLJPQSA-N. The full InChI is InChI=1S/C33H37NO3S2Si/c1-6-28(37-40(33(3,4)5,31-18-12-8-13-19-31)32-20-14-9-15-21-32)26-38(29-16-10-7-11-17-29)34-39(35,36)30-24-22-27(2)23-25-30/h6-25,28H,1,26H2,2-5H3/t28-,38?/m0/s1.
What are the key properties of [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide?
[[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide has a molecular weight of 587.88 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 177397187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).