sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate

C6H13NaO4SSi — CID 87586773

IUPACsodium 1-oxo-3-trimethylsilylpropane-1-sulfonate
SMILESC[Si](C)(C)CCC(=O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4SSi.Na/c1-12(2,3)5-4-6(7)11(8,9)10;/h4-5H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyRVEBBCIWVAUXKQ-UHFFFAOYSA-M
MW232.31 g/mol
LogP-2.21
Rot. Bonds3

About sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate

sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate (PubChem CID 87586773) has the molecular formula C6H13NaO4SSi and a molecular weight of 232.31 g/mol. Its IUPAC name is sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-oxo-3-trimethylsilylpropane-1-sulfonate
PubChem CID87586773
Molecular FormulaC6H13NaO4SSi
Molecular Weight232.31 g/mol
Exact Mass232.02
IUPAC Namesodium 1-oxo-3-trimethylsilylpropane-1-sulfonate
SMILESC[Si](C)(C)CCC(=O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4SSi.Na/c1-12(2,3)5-4-6(7)11(8,9)10;/h4-5H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyRVEBBCIWVAUXKQ-UHFFFAOYSA-M
XLogP-2.21
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 1-oxoundecane-1-sulfonate
CID 175528830
sodium 5-trimethylsilylpentanoate
CID 157288154
(1Z)-N-(trifluoromethylsulfonyl)-3-trimethylsilylpropanimidate
CID 155621370
sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
CID 132607077
disodium;sulfonatoformate
CID 87328588
sodium;hydride;3-trimethylsilylpropane-1-sulfonic acid;hydrate
CID 173008063
ethyl(dimethyl)silane;1-trimethylsilylpentan-3-one
CID 161255717
sodium 2-trimethylsilylacetate
CID 141466987
disodium;methanol;sulfate;dihydrate
CID 157446886
disodium;ethanolate;hydrogen sulfate
CID 162719425
1,2-dichloroethyl 3-trimethylsilylpropanoate
CID 23262486
1-[dimethyl(phenyl)silyl]-3-trimethylsilylpropan-1-one
CID 101379873

Frequently Asked Questions

What is the IUPAC name of sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate?
The IUPAC name of sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate (CID 87586773) is sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate.
What is the SMILES notation for sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate?
The canonical SMILES for sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate is C[Si](C)(C)CCC(=O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate?
The InChIKey is RVEBBCIWVAUXKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4SSi.Na/c1-12(2,3)5-4-6(7)11(8,9)10;/h4-5H2,1-3H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate?
sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate has a molecular weight of 232.31 g/mol, XLogP of -2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-oxo-3-trimethylsilylpropane-1-sulfonate is sourced from PubChem (CID 87586773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).