CID 174413776

H3KNaO11PS2 — CID 174413776

IUPAC—
SMILESO.O=P[O-].O=S(=O)([O-])OOS(=O)(=O)O.[K+].[Na+]
InChIInChI=1S/K.Na.H2O8S2.HO2P.H2O/c;;1-9(2,3)7-8-10(4,5)6;1-3-2;/h;;(H,1,2,3)(H,4,5,6);(H,1,2);1H2/q2*+1;;;/p-2
InChIKeyYXDBRFIOPMPUOL-UHFFFAOYSA-L
MW336.21 g/mol
LogP-9.07
Rot. Bonds3

About CID 174413776

CID 174413776 (PubChem CID 174413776) has the molecular formula H3KNaO11PS2 and a molecular weight of 336.21 g/mol.

Molecular Properties

Compound NameCID 174413776
PubChem CID174413776
Molecular FormulaH3KNaO11PS2
Molecular Weight336.21 g/mol
Exact Mass335.84
IUPAC Name—
SMILESO.O=P[O-].O=S(=O)([O-])OOS(=O)(=O)O.[K+].[Na+]
InChIInChI=1S/K.Na.H2O8S2.HO2P.H2O/c;;1-9(2,3)7-8-10(4,5)6;1-3-2;/h;;(H,1,2,3)(H,4,5,6);(H,1,2);1H2/q2*+1;;;/p-2
InChIKeyYXDBRFIOPMPUOL-UHFFFAOYSA-L
XLogP-9.07
TPSA201.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 5-9.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dipotassium;sulfonatooxy sulfate;sulfuric acid
CID 91756367
dipotassium;sulfonatooxy sulfate
CID 516926
lithium;potassium;sulfonatooxy sulfate
CID 175555490
diazanium;sulfooxy sulfate;acetate
CID 140672983
hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate
CID 19609642
sodium;sulfooxy hydrogen sulfate;hydroxide
CID 159457891
potassium;hydride;sulfooxy hydrogen sulfate
CID 175284935
disodium;azane;sulfonatooxy sulfate
CID 174725660
sulfooxy hydrogen sulfate
CID 24413
potassium;sodium;permanganic acid;sulfonatooxy sulfate
CID 175104604
dicalcium sulfonatooxy sulfate
CID 159780487
strontium sulfonatooxy sulfate
CID 21114005

Frequently Asked Questions

What is the IUPAC name of CID 174413776?
The IUPAC name of CID 174413776 (CID 174413776) is not available.
What is the SMILES notation for CID 174413776?
The canonical SMILES for CID 174413776 is O.O=P[O-].O=S(=O)([O-])OOS(=O)(=O)O.[K+].[Na+].
What is the InChIKey of CID 174413776?
The InChIKey is YXDBRFIOPMPUOL-UHFFFAOYSA-L. The full InChI is InChI=1S/K.Na.H2O8S2.HO2P.H2O/c;;1-9(2,3)7-8-10(4,5)6;1-3-2;/h;;(H,1,2,3)(H,4,5,6);(H,1,2);1H2/q2*+1;;;/p-2.
What are the key properties of CID 174413776?
CID 174413776 has a molecular weight of 336.21 g/mol, XLogP of -9.07, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174413776 is sourced from PubChem (CID 174413776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).