tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate

C6H3K3O11S3 — CID 102117458

IUPACtripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c([O-])c1[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H6O11S3.3K/c7-4-2(18(9,10)11)1-3(19(12,13)14)6(5(4)8)20(15,16)17;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;/q;3*+1/p-3
InChIKeyFYPOEBXXHSJZAA-UHFFFAOYSA-K
MW464.57 g/mol
LogP-11.76
Rot. Bonds3

About tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate

tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate (PubChem CID 102117458) has the molecular formula C6H3K3O11S3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate.

Molecular Properties

Compound Nametripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate
PubChem CID102117458
Molecular FormulaC6H3K3O11S3
Molecular Weight464.57 g/mol
Exact Mass463.77
IUPAC Nametripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c([O-])c1[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H6O11S3.3K/c7-4-2(18(9,10)11)1-3(19(12,13)14)6(5(4)8)20(15,16)17;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;/q;3*+1/p-3
InChIKeyFYPOEBXXHSJZAA-UHFFFAOYSA-K
XLogP-11.76
TPSA212.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 5-11.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate?
The IUPAC name of tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate (CID 102117458) is tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate.
What is the SMILES notation for tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate?
The canonical SMILES for tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c([O-])c1[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate?
The InChIKey is FYPOEBXXHSJZAA-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H6O11S3.3K/c7-4-2(18(9,10)11)1-3(19(12,13)14)6(5(4)8)20(15,16)17;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;/q;3*+1/p-3.
What are the key properties of tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate?
tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate has a molecular weight of 464.57 g/mol, XLogP of -11.76, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;2,3-dioxido-4,5-disulfobenzenesulfonate is sourced from PubChem (CID 102117458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).