dipotassium;3-amino-2-oxido-5-sulfobenzoate

C7H5K2NO6S — CID 101305673

IUPACdipotassium;3-amino-2-oxido-5-sulfobenzoate
SMILESNc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-].[K+].[K+]
InChIInChI=1S/C7H7NO6S.2K/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyQXAKUOCMSFNZPD-UHFFFAOYSA-L
MW309.38 g/mol
LogP-8.04
Rot. Bonds2

About dipotassium;3-amino-2-oxido-5-sulfobenzoate

dipotassium;3-amino-2-oxido-5-sulfobenzoate (PubChem CID 101305673) has the molecular formula C7H5K2NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is dipotassium;3-amino-2-oxido-5-sulfobenzoate.

Molecular Properties

Compound Namedipotassium;3-amino-2-oxido-5-sulfobenzoate
PubChem CID101305673
Molecular FormulaC7H5K2NO6S
Molecular Weight309.38 g/mol
Exact Mass308.91
IUPAC Namedipotassium;3-amino-2-oxido-5-sulfobenzoate
SMILESNc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-].[K+].[K+]
InChIInChI=1S/C7H7NO6S.2K/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyQXAKUOCMSFNZPD-UHFFFAOYSA-L
XLogP-8.04
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 5-8.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

potassium 2-amino-5-sulfobenzoate
CID 101305590
disodium;2-amino-6-oxido-4-sulfobenzoate
CID 101305670
dipotassium;lead(2+);4-sulfophthalate;carbonate
CID 173410108
potassium 3,5-disulfobenzoate
CID 163417377
sodium 3-amino-2-carboxy-5-sulfophenolate
CID 101305634
CID 159296954
CID 159296954
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
2-amino-4-methylsulfonylbenzoate
CID 6930952
CID 131877005
CID 131877005
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
4-amino-3-(hydrazinecarbonyl)benzenesulfonic acid
CID 131492484

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-amino-2-oxido-5-sulfobenzoate?
The IUPAC name of dipotassium;3-amino-2-oxido-5-sulfobenzoate (CID 101305673) is dipotassium;3-amino-2-oxido-5-sulfobenzoate.
What is the SMILES notation for dipotassium;3-amino-2-oxido-5-sulfobenzoate?
The canonical SMILES for dipotassium;3-amino-2-oxido-5-sulfobenzoate is Nc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-].[K+].[K+].
What is the InChIKey of dipotassium;3-amino-2-oxido-5-sulfobenzoate?
The InChIKey is QXAKUOCMSFNZPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H7NO6S.2K/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of dipotassium;3-amino-2-oxido-5-sulfobenzoate?
dipotassium;3-amino-2-oxido-5-sulfobenzoate has a molecular weight of 309.38 g/mol, XLogP of -8.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-amino-2-oxido-5-sulfobenzoate is sourced from PubChem (CID 101305673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).