3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid

C15H34O3SSi — CID 91189602

IUPAC3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid
SMILESCC(C)C[Si](CCCS(=O)(=O)O)(CC(C)C)C(C)(C)C
InChIInChI=1S/C15H34O3SSi/c1-13(2)11-20(12-14(3)4,15(5,6)7)10-8-9-19(16,17)18/h13-14H,8-12H2,1-7H3,(H,16,17,18)
InChIKeyARIZNBCXLXCFIZ-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.83
Rot. Bonds8

About 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid

3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid (PubChem CID 91189602) has the molecular formula C15H34O3SSi and a molecular weight of 322.59 g/mol. Its IUPAC name is 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid
PubChem CID91189602
Molecular FormulaC15H34O3SSi
Molecular Weight322.59 g/mol
Exact Mass322.20
IUPAC Name3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid
SMILESCC(C)C[Si](CCCS(=O)(=O)O)(CC(C)C)C(C)(C)C
InChIInChI=1S/C15H34O3SSi/c1-13(2)11-20(12-14(3)4,15(5,6)7)10-8-9-19(16,17)18/h13-14H,8-12H2,1-7H3,(H,16,17,18)
InChIKeyARIZNBCXLXCFIZ-UHFFFAOYSA-N
XLogP4.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid 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

4-tri(propan-2-yl)silylbutane-1-sulfonic acid
CID 90727897
16-methylheptadecane-1-sulfonic acid
CID 19380804
sodium;hydride;3-trimethylsilylpropane-1-sulfonic acid;hydrate
CID 173008063
3-[hydroxy(dimethoxy)silyl]propane-1-sulfonic acid
CID 140958060
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
3-methylhexane-1,6-disulfonic acid
CID 172692648
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
methane;tetramethyl silicate;3-trimethoxysilylpropane-1-sulfonic acid
CID 161452925
3,3-dihydroxy-5-methylhexane-1-sulfonic acid
CID 170174250

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid?
The IUPAC name of 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid (CID 91189602) is 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid is CC(C)C[Si](CCCS(=O)(=O)O)(CC(C)C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid?
The InChIKey is ARIZNBCXLXCFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34O3SSi/c1-13(2)11-20(12-14(3)4,15(5,6)7)10-8-9-19(16,17)18/h13-14H,8-12H2,1-7H3,(H,16,17,18).
What are the key properties of 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid?
3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid has a molecular weight of 322.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-bis(2-methylpropyl)silyl]propane-1-sulfonic acid is sourced from PubChem (CID 91189602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).