tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate

C8H5K3O7S — CID 159867887

IUPACtripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate
SMILESO=C([O-])C1C=CC=CC1(C(=O)[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C8H8O7S.3K/c9-6(10)5-3-1-2-4-8(5,7(11)12)16(13,14)15;;;/h1-5H,(H,9,10)(H,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyGKDAJWLWBOJTJD-UHFFFAOYSA-K
MW362.48 g/mol
LogP-12.48
Rot. Bonds3

About tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate

tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate (PubChem CID 159867887) has the molecular formula C8H5K3O7S and a molecular weight of 362.48 g/mol. Its IUPAC name is tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Nametripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate
PubChem CID159867887
Molecular FormulaC8H5K3O7S
Molecular Weight362.48 g/mol
Exact Mass361.87
IUPAC Nametripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate
SMILESO=C([O-])C1C=CC=CC1(C(=O)[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C8H8O7S.3K/c9-6(10)5-3-1-2-4-8(5,7(11)12)16(13,14)15;;;/h1-5H,(H,9,10)(H,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyGKDAJWLWBOJTJD-UHFFFAOYSA-K
XLogP-12.48
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 5-12.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate?
The IUPAC name of tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate (CID 159867887) is tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate.
What is the SMILES notation for tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate?
The canonical SMILES for tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate is O=C([O-])C1C=CC=CC1(C(=O)[O-])S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate?
The InChIKey is GKDAJWLWBOJTJD-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H8O7S.3K/c9-6(10)5-3-1-2-4-8(5,7(11)12)16(13,14)15;;;/h1-5H,(H,9,10)(H,11,12)(H,13,14,15);;;/q;3*+1/p-3.
What are the key properties of tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate?
tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate has a molecular weight of 362.48 g/mol, XLogP of -12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;1-sulfonatocyclohexa-3,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 159867887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).