potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate

C6H5KN2O6S — CID 101305477

IUPACpotassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
SMILESNc1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1O.[K+]
InChIInChI=1S/C6H6N2O6S.K/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14;/h1-2,9H,7H2,(H,12,13,14);/q;+1/p-1
InChIKeyJIDHWWLKIXCLKS-UHFFFAOYSA-M
MW272.28 g/mol
LogP-3.21
Rot. Bonds2

About potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate

potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate (PubChem CID 101305477) has the molecular formula C6H5KN2O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namepotassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
PubChem CID101305477
Molecular FormulaC6H5KN2O6S
Molecular Weight272.28 g/mol
Exact Mass271.95
IUPAC Namepotassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
SMILESNc1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1O.[K+]
InChIInChI=1S/C6H6N2O6S.K/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14;/h1-2,9H,7H2,(H,12,13,14);/q;+1/p-1
InChIKeyJIDHWWLKIXCLKS-UHFFFAOYSA-M
XLogP-3.21
TPSA146.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
CID 45157719
CID 45157719
sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate
CID 101305465
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
1-(2-amino-5-nitrophenyl)sulfonylethanol
CID 67948143
1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
CID 3724999
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
3-nitronaphthalene-1,5-disulfonate
CID 56772282
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
5-nitrobenzene-1,2,3-triol
CID 19910425

Frequently Asked Questions

What is the IUPAC name of potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate?
The IUPAC name of potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate (CID 101305477) is potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate.
What is the SMILES notation for potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate?
The canonical SMILES for potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate is Nc1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1O.[K+].
What is the InChIKey of potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate?
The InChIKey is JIDHWWLKIXCLKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O6S.K/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14;/h1-2,9H,7H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate?
potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate has a molecular weight of 272.28 g/mol, XLogP of -3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate is sourced from PubChem (CID 101305477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).