dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate

C14H12K2N2O7S2 — CID 2748991

IUPACdipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate
SMILESNc1ccc(CC(=O)c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C14H14N2O7S2.2K/c15-9-2-1-8(13(6-9)24(18,19)20)5-12(17)11-4-3-10(16)7-14(11)25(21,22)23;;/h1-4,6-7H,5,15-16H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyVTVBFGCAEYBNJQ-UHFFFAOYSA-L
MW462.59 g/mol
LogP-5.91
Rot. Bonds5

About dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate

dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate (PubChem CID 2748991) has the molecular formula C14H12K2N2O7S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate.

Molecular Properties

Compound Namedipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate
PubChem CID2748991
Molecular FormulaC14H12K2N2O7S2
Molecular Weight462.59 g/mol
Exact Mass461.94
IUPAC Namedipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate
SMILESNc1ccc(CC(=O)c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C14H14N2O7S2.2K/c15-9-2-1-8(13(6-9)24(18,19)20)5-12(17)11-4-3-10(16)7-14(11)25(21,22)23;;/h1-4,6-7H,5,15-16H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyVTVBFGCAEYBNJQ-UHFFFAOYSA-L
XLogP-5.91
TPSA183.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 5-5.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

lithium 2,5-diaminobenzenesulfonate
CID 101305300
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785
4-amino-2-(dimethylsulfamoyl)benzamide
CID 162727252
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
CID 139769865
tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
CID 158915536

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate?
The IUPAC name of dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate (CID 2748991) is dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate.
What is the SMILES notation for dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate?
The canonical SMILES for dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate is Nc1ccc(CC(=O)c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[K+].[K+].
What is the InChIKey of dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate?
The InChIKey is VTVBFGCAEYBNJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14N2O7S2.2K/c15-9-2-1-8(13(6-9)24(18,19)20)5-12(17)11-4-3-10(16)7-14(11)25(21,22)23;;/h1-4,6-7H,5,15-16H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2.
What are the key properties of dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate?
dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate has a molecular weight of 462.59 g/mol, XLogP of -5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)-2-oxoethyl]benzenesulfonate is sourced from PubChem (CID 2748991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).