3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane

C8H9O5PS — CID 173453942

IUPAC3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane
SMILESO=C=C1C=C(S(=O)(=O)O)CC(=C=O)C1.P
InChIInChI=1S/C8H6O5S.H3P/c9-4-6-1-7(5-10)3-8(2-6)14(11,12)13;/h2H,1,3H2,(H,11,12,13);1H3
InChIKeyIIGXSOAHXRBIDB-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.13
Rot. Bonds1

About 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane

3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane (PubChem CID 173453942) has the molecular formula C8H9O5PS and a molecular weight of 248.20 g/mol. Its IUPAC name is 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane.

Molecular Properties

Compound Name3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane
PubChem CID173453942
Molecular FormulaC8H9O5PS
Molecular Weight248.20 g/mol
Exact Mass247.99
IUPAC Name3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane
SMILESO=C=C1C=C(S(=O)(=O)O)CC(=C=O)C1.P
InChIInChI=1S/C8H6O5S.H3P/c9-4-6-1-7(5-10)3-8(2-6)14(11,12)13;/h2H,1,3H2,(H,11,12,13);1H3
InChIKeyIIGXSOAHXRBIDB-UHFFFAOYSA-N
XLogP0.13
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane?
The IUPAC name of 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane (CID 173453942) is 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane.
What is the SMILES notation for 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane?
The canonical SMILES for 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane is O=C=C1C=C(S(=O)(=O)O)CC(=C=O)C1.P.
What is the InChIKey of 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane?
The InChIKey is IIGXSOAHXRBIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5S.H3P/c9-4-6-1-7(5-10)3-8(2-6)14(11,12)13;/h2H,1,3H2,(H,11,12,13);1H3.
What are the key properties of 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane?
3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane has a molecular weight of 248.20 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(oxomethylidene)cyclohexene-1-sulfonic acid;phosphane is sourced from PubChem (CID 173453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).