7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid

C7H14O5SSi — CID 174702882

IUPAC7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid
SMILESCC(CCC=CC(=O)O[SiH3])S(=O)(=O)O
InChIInChI=1S/C7H14O5SSi/c1-6(13(9,10)11)4-2-3-5-7(8)12-14/h3,5-6H,2,4H2,1,14H3,(H,9,10,11)
InChIKeyMFUGUPPXOQGMHC-UHFFFAOYSA-N
MW238.34 g/mol
LogP-0.58
Rot. Bonds5

About 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid

7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid (PubChem CID 174702882) has the molecular formula C7H14O5SSi and a molecular weight of 238.34 g/mol. Its IUPAC name is 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid.

Molecular Properties

Compound Name7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid
PubChem CID174702882
Molecular FormulaC7H14O5SSi
Molecular Weight238.34 g/mol
Exact Mass238.03
IUPAC Name7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid
SMILESCC(CCC=CC(=O)O[SiH3])S(=O)(=O)O
InChIInChI=1S/C7H14O5SSi/c1-6(13(9,10)11)4-2-3-5-7(8)12-14/h3,5-6H,2,4H2,1,14H3,(H,9,10,11)
InChIKeyMFUGUPPXOQGMHC-UHFFFAOYSA-N
XLogP-0.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid?
The IUPAC name of 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid (CID 174702882) is 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid.
What is the SMILES notation for 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid?
The canonical SMILES for 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid is CC(CCC=CC(=O)O[SiH3])S(=O)(=O)O.
What is the InChIKey of 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid?
The InChIKey is MFUGUPPXOQGMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5SSi/c1-6(13(9,10)11)4-2-3-5-7(8)12-14/h3,5-6H,2,4H2,1,14H3,(H,9,10,11).
What are the key properties of 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid?
7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid has a molecular weight of 238.34 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-7-silyloxyhept-5-ene-2-sulfonic acid is sourced from PubChem (CID 174702882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).