12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane

C34H48O3SSi — CID 52919353

IUPAC12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCCCCCCCCCCCS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H48O3SSi/c1-34(2,3)39(32-25-17-13-18-26-32,33-27-19-14-20-28-33)37-29-21-10-8-6-4-5-7-9-11-22-30-38(35,36)31-23-15-12-16-24-31/h12-20,23-28H,4-11,21-22,29-30H2,1-3H3
InChIKeyIUAKHPXWWCACLQ-UHFFFAOYSA-N
MW564.91 g/mol
LogP7.94
Rot. Bonds17

About 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane

12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane (PubChem CID 52919353) has the molecular formula C34H48O3SSi and a molecular weight of 564.91 g/mol. Its IUPAC name is 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane
PubChem CID52919353
Molecular FormulaC34H48O3SSi
Molecular Weight564.91 g/mol
Exact Mass564.31
IUPAC Name12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCCCCCCCCCCCS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H48O3SSi/c1-34(2,3)39(32-25-17-13-18-26-32,33-27-19-14-20-28-33)37-29-21-10-8-6-4-5-7-9-11-22-30-38(35,36)31-23-15-12-16-24-31/h12-20,23-28H,4-11,21-22,29-30H2,1-3H3
InChIKeyIUAKHPXWWCACLQ-UHFFFAOYSA-N
XLogP7.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane?
The IUPAC name of 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane (CID 52919353) is 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCCCCCCCCCCCCS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane?
The InChIKey is IUAKHPXWWCACLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O3SSi/c1-34(2,3)39(32-25-17-13-18-26-32,33-27-19-14-20-28-33)37-29-21-10-8-6-4-5-7-9-11-22-30-38(35,36)31-23-15-12-16-24-31/h12-20,23-28H,4-11,21-22,29-30H2,1-3H3.
What are the key properties of 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane?
12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane has a molecular weight of 564.91 g/mol, XLogP of 7.94, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzenesulfonyl)dodecoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 52919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).