2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate

C25H38O8S2Si — CID 18790463

IUPAC2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C(COCCOS(C)(=O)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H38O8S2Si/c1-21(33-35(6,28)29)22(19-30-17-18-31-34(5,26)27)20-32-36(25(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22H,17-20H2,1-6H3
InChIKeyIRSHAPICOUXBAU-UHFFFAOYSA-N
MW558.79 g/mol
LogP2.54
Rot. Bonds14

About 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate

2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate (PubChem CID 18790463) has the molecular formula C25H38O8S2Si and a molecular weight of 558.79 g/mol. Its IUPAC name is 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate
PubChem CID18790463
Molecular FormulaC25H38O8S2Si
Molecular Weight558.79 g/mol
Exact Mass558.18
IUPAC Name2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C(COCCOS(C)(=O)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H38O8S2Si/c1-21(33-35(6,28)29)22(19-30-17-18-31-34(5,26)27)20-32-36(25(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22H,17-20H2,1-6H3
InChIKeyIRSHAPICOUXBAU-UHFFFAOYSA-N
XLogP2.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.79
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate 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 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate (CID 18790463) is 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate is CC(OS(C)(=O)=O)C(COCCOS(C)(=O)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate?
The InChIKey is IRSHAPICOUXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O8S2Si/c1-21(33-35(6,28)29)22(19-30-17-18-31-34(5,26)27)20-32-36(25(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22H,17-20H2,1-6H3.
What are the key properties of 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate?
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate has a molecular weight of 558.79 g/mol, XLogP of 2.54, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylsulfonyloxybutoxy]ethyl methanesulfonate is sourced from PubChem (CID 18790463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).