CID 6451277

C12H8Na4O16S4Sb — CID 6451277

IUPAC—
SMILESO=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+].[Sb]
InChIInChI=1S/2C6H6O8S2.4Na.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);;;;;/q;;4*+1;/p-4
InChIKeyRQBXQLZDZKFPFH-UHFFFAOYSA-J
MW750.17 g/mol
LogP-14.55
Rot. Bonds4

About CID 6451277

CID 6451277 (PubChem CID 6451277) has the molecular formula C12H8Na4O16S4Sb and a molecular weight of 750.17 g/mol.

Molecular Properties

Compound NameCID 6451277
PubChem CID6451277
Molecular FormulaC12H8Na4O16S4Sb
Molecular Weight750.17 g/mol
Exact Mass748.73
IUPAC Name—
SMILESO=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+].[Sb]
InChIInChI=1S/2C6H6O8S2.4Na.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);;;;;/q;;4*+1;/p-4
InChIKeyRQBXQLZDZKFPFH-UHFFFAOYSA-J
XLogP-14.55
TPSA309.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.17
LogP ≤ 5-14.55
H-Bond Donors ≤ 54
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 6451277?
The IUPAC name of CID 6451277 (CID 6451277) is not available.
What is the SMILES notation for CID 6451277?
The canonical SMILES for CID 6451277 is 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+].[Sb].
What is the InChIKey of CID 6451277?
The InChIKey is RQBXQLZDZKFPFH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H6O8S2.4Na.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);;;;;/q;;4*+1;/p-4.
What are the key properties of CID 6451277?
CID 6451277 has a molecular weight of 750.17 g/mol, XLogP of -14.55, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6451277 is sourced from PubChem (CID 6451277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).