dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate

C14H8K2O10S2 — CID 141467983

IUPACdipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate
SMILESO=C([O-])c1ccc(-c2ccc(C(=O)[O-])c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C14H10O10S2.2K/c15-13(16)9-3-1-7(5-11(9)25(19,20)21)8-2-4-10(14(17)18)12(6-8)26(22,23)24;;/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyJVQBTJFKIMLJPY-UHFFFAOYSA-L
MW478.54 g/mol
LogP-7.42
Rot. Bonds5

About dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate

dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate (PubChem CID 141467983) has the molecular formula C14H8K2O10S2 and a molecular weight of 478.54 g/mol. Its IUPAC name is dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate.

Molecular Properties

Compound Namedipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate
PubChem CID141467983
Molecular FormulaC14H8K2O10S2
Molecular Weight478.54 g/mol
Exact Mass477.88
IUPAC Namedipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate
SMILESO=C([O-])c1ccc(-c2ccc(C(=O)[O-])c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C14H10O10S2.2K/c15-13(16)9-3-1-7(5-11(9)25(19,20)21)8-2-4-10(14(17)18)12(6-8)26(22,23)24;;/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyJVQBTJFKIMLJPY-UHFFFAOYSA-L
XLogP-7.42
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 5-7.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate 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

magnesium bis(2-sulfobenzoate)
CID 141193251
dipotassium;lead(2+);4-sulfophthalate;carbonate
CID 173410108
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
CID 172759722
CID 172759722
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
potassium 2-amino-5-sulfobenzoate
CID 101305590
potassium;hydride;4-iodo-2-sulfobenzoic acid
CID 173191669
tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453
disodium;4-phenylphthalate
CID 134868344
bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)
CID 140600406
2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
CID 59059894

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate?
The IUPAC name of dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate (CID 141467983) is dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate.
What is the SMILES notation for dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate?
The canonical SMILES for dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate is O=C([O-])c1ccc(-c2ccc(C(=O)[O-])c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[K+].[K+].
What is the InChIKey of dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate?
The InChIKey is JVQBTJFKIMLJPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O10S2.2K/c15-13(16)9-3-1-7(5-11(9)25(19,20)21)8-2-4-10(14(17)18)12(6-8)26(22,23)24;;/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate?
dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate has a molecular weight of 478.54 g/mol, XLogP of -7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate is sourced from PubChem (CID 141467983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).