disodium;buta-1,3-diene;sulfate

C4H6Na2O4S — CID 175307386

IUPACdisodium;buta-1,3-diene;sulfate
SMILESC=CC=C.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H6.2Na.H2O4S/c1-3-4-2;;;1-5(2,3)4/h3-4H,1-2H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyIXHVCASWLNRJSM-UHFFFAOYSA-L
MW196.13 g/mol
LogP-5.97
Rot. Bonds1

About disodium;buta-1,3-diene;sulfate

disodium;buta-1,3-diene;sulfate (PubChem CID 175307386) has the molecular formula C4H6Na2O4S and a molecular weight of 196.13 g/mol. Its IUPAC name is disodium;buta-1,3-diene;sulfate.

Molecular Properties

Compound Namedisodium;buta-1,3-diene;sulfate
PubChem CID175307386
Molecular FormulaC4H6Na2O4S
Molecular Weight196.13 g/mol
Exact Mass195.98
IUPAC Namedisodium;buta-1,3-diene;sulfate
SMILESC=CC=C.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H6.2Na.H2O4S/c1-3-4-2;;;1-5(2,3)4/h3-4H,1-2H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyIXHVCASWLNRJSM-UHFFFAOYSA-L
XLogP-5.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-5.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;buta-1,3-diene;sulfate?
The IUPAC name of disodium;buta-1,3-diene;sulfate (CID 175307386) is disodium;buta-1,3-diene;sulfate.
What is the SMILES notation for disodium;buta-1,3-diene;sulfate?
The canonical SMILES for disodium;buta-1,3-diene;sulfate is C=CC=C.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;buta-1,3-diene;sulfate?
The InChIKey is IXHVCASWLNRJSM-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6.2Na.H2O4S/c1-3-4-2;;;1-5(2,3)4/h3-4H,1-2H2;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;buta-1,3-diene;sulfate?
disodium;buta-1,3-diene;sulfate has a molecular weight of 196.13 g/mol, XLogP of -5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;buta-1,3-diene;sulfate is sourced from PubChem (CID 175307386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).