CID 177312231

C6H8KNaO7S2 — CID 177312231

IUPAC—
SMILESC/C=C/C=C/C(=O)[O-].O=S(O)S(=O)(=O)[O-].[K+].[Na+]
InChIInChI=1S/C6H8O2.K.Na.H2O5S2/c1-2-3-4-5-6(7)8;;;1-6(2)7(3,4)5/h2-5H,1H3,(H,7,8);;;(H,1,2)(H,3,4,5)/q;2*+1;/p-2/b3-2+,5-4+;;;
InChIKeyXEOGSWXICCHBKW-JKMWDKDNSA-L
MW318.35 g/mol
LogP-7.46
Rot. Bonds3

About CID 177312231

CID 177312231 (PubChem CID 177312231) has the molecular formula C6H8KNaO7S2 and a molecular weight of 318.35 g/mol.

Molecular Properties

Compound NameCID 177312231
PubChem CID177312231
Molecular FormulaC6H8KNaO7S2
Molecular Weight318.35 g/mol
Exact Mass317.92
IUPAC Name—
SMILESC/C=C/C=C/C(=O)[O-].O=S(O)S(=O)(=O)[O-].[K+].[Na+]
InChIInChI=1S/C6H8O2.K.Na.H2O5S2/c1-2-3-4-5-6(7)8;;;1-6(2)7(3,4)5/h2-5H,1H3,(H,7,8);;;(H,1,2)(H,3,4,5)/q;2*+1;/p-2/b3-2+,5-4+;;;
InChIKeyXEOGSWXICCHBKW-JKMWDKDNSA-L
XLogP-7.46
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-7.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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potassium;sodium;(2E,4E)-hexa-2,4-dienoate;hydron;sulfite
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trisodium;tris((2E,4E)-hexa-2,4-dienoate)
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copper bis((2E,4E)-hexa-2,4-dienoate)
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CID 157350399
cadmium(2+);bis(hexa-2,4-dienoate)
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CID 174738022
dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
CID 160911616
potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
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tetrapotassium;hexa-2,4-dienoate;phosphate
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potassium;hexa-2,4-dienoate;propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 177312231?
The IUPAC name of CID 177312231 (CID 177312231) is not available.
What is the SMILES notation for CID 177312231?
The canonical SMILES for CID 177312231 is C/C=C/C=C/C(=O)[O-].O=S(O)S(=O)(=O)[O-].[K+].[Na+].
What is the InChIKey of CID 177312231?
The InChIKey is XEOGSWXICCHBKW-JKMWDKDNSA-L. The full InChI is InChI=1S/C6H8O2.K.Na.H2O5S2/c1-2-3-4-5-6(7)8;;;1-6(2)7(3,4)5/h2-5H,1H3,(H,7,8);;;(H,1,2)(H,3,4,5)/q;2*+1;/p-2/b3-2+,5-4+;;;.
What are the key properties of CID 177312231?
CID 177312231 has a molecular weight of 318.35 g/mol, XLogP of -7.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177312231 is sourced from PubChem (CID 177312231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).