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'}

Analyze CID 6328183 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 6451277
CID 6451277
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;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate
CID 59657177
disodium;4-amino-3-hydroxynaphthalene-2,7-disulfonate
CID 16176
3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium
CID 22416399

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).