disodium;phenol;sulfonatooxy sulfate

C6H6Na2O9S2 — CID 174961086

IUPACdisodium;phenol;sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].Oc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C6H6O.2Na.H2O8S2/c7-6-4-2-1-3-5-6;;;1-9(2,3)7-8-10(4,5)6/h1-5,7H;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2
InChIKeyFITBZXBOGBQURO-UHFFFAOYSA-L
MW332.22 g/mol
LogP-6.74
Rot. Bonds3

About disodium;phenol;sulfonatooxy sulfate

disodium;phenol;sulfonatooxy sulfate (PubChem CID 174961086) has the molecular formula C6H6Na2O9S2 and a molecular weight of 332.22 g/mol. Its IUPAC name is disodium;phenol;sulfonatooxy sulfate.

Molecular Properties

Compound Namedisodium;phenol;sulfonatooxy sulfate
PubChem CID174961086
Molecular FormulaC6H6Na2O9S2
Molecular Weight332.22 g/mol
Exact Mass331.92
IUPAC Namedisodium;phenol;sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].Oc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C6H6O.2Na.H2O8S2/c7-6-4-2-1-3-5-6;;;1-9(2,3)7-8-10(4,5)6/h1-5,7H;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2
InChIKeyFITBZXBOGBQURO-UHFFFAOYSA-L
XLogP-6.74
TPSA153.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 5-6.74
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

disodium;phenol;carbonate
CID 161303410
molecular oxygen;phenol
CID 141080591
phenol;sulfamic acid
CID 20568806
disodium;oxido carbonate;phenol
CID 173289106
methyl hydrogen sulfate;phenol
CID 174688864
formonitrile;phenol;sulfuric acid
CID 174705833
sodium;ethoxyethane;phenol;prop-2-enyl sulfate
CID 173023164
disodium;azane;sulfonatooxy sulfate
CID 174725660
aluminum phenol
CID 19023057
CID 159904044
CID 159904044
CID 67496590
CID 67496590
molybdenum;phenol
CID 154246724

Frequently Asked Questions

What is the IUPAC name of disodium;phenol;sulfonatooxy sulfate?
The IUPAC name of disodium;phenol;sulfonatooxy sulfate (CID 174961086) is disodium;phenol;sulfonatooxy sulfate.
What is the SMILES notation for disodium;phenol;sulfonatooxy sulfate?
The canonical SMILES for disodium;phenol;sulfonatooxy sulfate is O=S(=O)([O-])OOS(=O)(=O)[O-].Oc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;phenol;sulfonatooxy sulfate?
The InChIKey is FITBZXBOGBQURO-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O.2Na.H2O8S2/c7-6-4-2-1-3-5-6;;;1-9(2,3)7-8-10(4,5)6/h1-5,7H;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2.
What are the key properties of disodium;phenol;sulfonatooxy sulfate?
disodium;phenol;sulfonatooxy sulfate has a molecular weight of 332.22 g/mol, XLogP of -6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;phenol;sulfonatooxy sulfate is sourced from PubChem (CID 174961086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).