CID 6328183

C12H21Na5O23S4Sb — CID 6328183

IUPAC—
SMILESO.O.O.O.O.O.O.O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Sb]
InChIInChI=1S/2C6H6O8S2.5Na.7H2O.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;;;;;;;;;;;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);;;;;;7*1H2;/q;;5*+1;;;;;;;;/p-5
InChIKeyHTNYCNQHXUMDAK-UHFFFAOYSA-I
MW898.25 g/mol
LogP-23.95
Rot. Bonds4

About CID 6328183

CID 6328183 (PubChem CID 6328183) has the molecular formula C12H21Na5O23S4Sb and a molecular weight of 898.25 g/mol.

Molecular Properties

Compound NameCID 6328183
PubChem CID6328183
Molecular FormulaC12H21Na5O23S4Sb
Molecular Weight898.25 g/mol
Exact Mass896.79
IUPAC Name—
SMILESO.O.O.O.O.O.O.O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Sb]
InChIInChI=1S/2C6H6O8S2.5Na.7H2O.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;;;;;;;;;;;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);;;;;;7*1H2;/q;;5*+1;;;;;;;;/p-5
InChIKeyHTNYCNQHXUMDAK-UHFFFAOYSA-I
XLogP-23.95
TPSA533.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.25
LogP ≤ 5-23.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6328183?
The IUPAC name of CID 6328183 (CID 6328183) is not available.
What is the SMILES notation for CID 6328183?
The canonical SMILES for CID 6328183 is O.O.O.O.O.O.O.O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Sb].
What is the InChIKey of CID 6328183?
The InChIKey is HTNYCNQHXUMDAK-UHFFFAOYSA-I. The full InChI is InChI=1S/2C6H6O8S2.5Na.7H2O.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;;;;;;;;;;;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);;;;;;7*1H2;/q;;5*+1;;;;;;;;/p-5.
What are the key properties of CID 6328183?
CID 6328183 has a molecular weight of 898.25 g/mol, XLogP of -23.95, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6328183 is sourced from PubChem (CID 6328183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).