1-chloro-3-trimethylsilylpropane-1-sulfonic acid

C6H15ClO3SSi — CID 87772921

IUPAC1-chloro-3-trimethylsilylpropane-1-sulfonic acid
SMILESC[Si](C)(C)CCC(Cl)S(=O)(=O)O
InChIInChI=1S/C6H15ClO3SSi/c1-12(2,3)5-4-6(7)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyNHDGGNJKBDOUBA-UHFFFAOYSA-N
MW230.79 g/mol
LogP2.17
Rot. Bonds4

About 1-chloro-3-trimethylsilylpropane-1-sulfonic acid

1-chloro-3-trimethylsilylpropane-1-sulfonic acid (PubChem CID 87772921) has the molecular formula C6H15ClO3SSi and a molecular weight of 230.79 g/mol. Its IUPAC name is 1-chloro-3-trimethylsilylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-chloro-3-trimethylsilylpropane-1-sulfonic acid
PubChem CID87772921
Molecular FormulaC6H15ClO3SSi
Molecular Weight230.79 g/mol
Exact Mass230.02
IUPAC Name1-chloro-3-trimethylsilylpropane-1-sulfonic acid
SMILESC[Si](C)(C)CCC(Cl)S(=O)(=O)O
InChIInChI=1S/C6H15ClO3SSi/c1-12(2,3)5-4-6(7)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyNHDGGNJKBDOUBA-UHFFFAOYSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.79
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-trimethylsilylpropane-1-sulfonic acid?
The IUPAC name of 1-chloro-3-trimethylsilylpropane-1-sulfonic acid (CID 87772921) is 1-chloro-3-trimethylsilylpropane-1-sulfonic acid.
What is the SMILES notation for 1-chloro-3-trimethylsilylpropane-1-sulfonic acid?
The canonical SMILES for 1-chloro-3-trimethylsilylpropane-1-sulfonic acid is C[Si](C)(C)CCC(Cl)S(=O)(=O)O.
What is the InChIKey of 1-chloro-3-trimethylsilylpropane-1-sulfonic acid?
The InChIKey is NHDGGNJKBDOUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15ClO3SSi/c1-12(2,3)5-4-6(7)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10).
What are the key properties of 1-chloro-3-trimethylsilylpropane-1-sulfonic acid?
1-chloro-3-trimethylsilylpropane-1-sulfonic acid has a molecular weight of 230.79 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-trimethylsilylpropane-1-sulfonic acid is sourced from PubChem (CID 87772921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).