3-trihydroxysilylpropyl methanesulfonate

C4H12O6SSi — CID 164997889

IUPAC3-trihydroxysilylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCC[Si](O)(O)O
InChIInChI=1S/C4H12O6SSi/c1-11(5,6)10-3-2-4-12(7,8)9/h7-9H,2-4H2,1H3
InChIKeyHUSNUAPSKOTSPM-UHFFFAOYSA-N
MW216.29 g/mol
LogP-1.73
Rot. Bonds5

About 3-trihydroxysilylpropyl methanesulfonate

3-trihydroxysilylpropyl methanesulfonate (PubChem CID 164997889) has the molecular formula C4H12O6SSi and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-trihydroxysilylpropyl methanesulfonate.

Molecular Properties

Compound Name3-trihydroxysilylpropyl methanesulfonate
PubChem CID164997889
Molecular FormulaC4H12O6SSi
Molecular Weight216.29 g/mol
Exact Mass216.01
IUPAC Name3-trihydroxysilylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCC[Si](O)(O)O
InChIInChI=1S/C4H12O6SSi/c1-11(5,6)10-3-2-4-12(7,8)9/h7-9H,2-4H2,1H3
InChIKeyHUSNUAPSKOTSPM-UHFFFAOYSA-N
XLogP-1.73
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-trihydroxysilylpropyl 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 3-trihydroxysilylpropyl methanesulfonate?
The IUPAC name of 3-trihydroxysilylpropyl methanesulfonate (CID 164997889) is 3-trihydroxysilylpropyl methanesulfonate.
What is the SMILES notation for 3-trihydroxysilylpropyl methanesulfonate?
The canonical SMILES for 3-trihydroxysilylpropyl methanesulfonate is CS(=O)(=O)OCCC[Si](O)(O)O.
What is the InChIKey of 3-trihydroxysilylpropyl methanesulfonate?
The InChIKey is HUSNUAPSKOTSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O6SSi/c1-11(5,6)10-3-2-4-12(7,8)9/h7-9H,2-4H2,1H3.
What are the key properties of 3-trihydroxysilylpropyl methanesulfonate?
3-trihydroxysilylpropyl methanesulfonate has a molecular weight of 216.29 g/mol, XLogP of -1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trihydroxysilylpropyl methanesulfonate is sourced from PubChem (CID 164997889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).