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'}

Analyze CID 6451277 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6328183
CID 6328183
disodium;2,5-dihydroxybenzene-1,3-disulfonate
CID 3022572
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
trisodium;2-acetylbenzene-1,3,5-trisulfonate
CID 176907358
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556
3,4-dihydroxy-5-sulfinatooxybenzenesulfonate
CID 20650842
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 14359484
disodium;2,3-dihydroxybenzene-1,4-disulfonate
CID 15046734
disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate
CID 59657177
disodium;4-amino-3-hydroxynaphthalene-2,7-disulfonate
CID 16176
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
trisodium;2,5-disulfonatobenzoate
CID 45357667

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).