potassium 2-amino-3-chloro-6-sulfophenolate

C6H5ClKNO4S — CID 101305431

IUPACpotassium 2-amino-3-chloro-6-sulfophenolate
SMILESNc1c(Cl)ccc(S(=O)(=O)O)c1[O-].[K+]
InChIInChI=1S/C6H6ClNO4S.K/c7-3-1-2-4(13(10,11)12)6(9)5(3)8;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1
InChIKeyANRFCZQBEQKFLS-UHFFFAOYSA-M
MW261.73 g/mol
LogP-2.75
Rot. Bonds1

About potassium 2-amino-3-chloro-6-sulfophenolate

potassium 2-amino-3-chloro-6-sulfophenolate (PubChem CID 101305431) has the molecular formula C6H5ClKNO4S and a molecular weight of 261.73 g/mol. Its IUPAC name is potassium 2-amino-3-chloro-6-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-amino-3-chloro-6-sulfophenolate
PubChem CID101305431
Molecular FormulaC6H5ClKNO4S
Molecular Weight261.73 g/mol
Exact Mass260.93
IUPAC Namepotassium 2-amino-3-chloro-6-sulfophenolate
SMILESNc1c(Cl)ccc(S(=O)(=O)O)c1[O-].[K+]
InChIInChI=1S/C6H6ClNO4S.K/c7-3-1-2-4(13(10,11)12)6(9)5(3)8;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1
InChIKeyANRFCZQBEQKFLS-UHFFFAOYSA-M
XLogP-2.75
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-amino-2-sulfophenolate
CID 101303999
sodium 4-amino-5-chloro-2-sulfophenolate
CID 101305422
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
potassium;2-chlorobenzenesulfonic acid;hydride
CID 173108093
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
CID 87064436
CID 87064436
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 172759722
CID 172759722
4-amino-5-chloronaphthalene-1-sulfonic acid
CID 130155184
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
CID 20504766
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505

Frequently Asked Questions

What is the IUPAC name of potassium 2-amino-3-chloro-6-sulfophenolate?
The IUPAC name of potassium 2-amino-3-chloro-6-sulfophenolate (CID 101305431) is potassium 2-amino-3-chloro-6-sulfophenolate.
What is the SMILES notation for potassium 2-amino-3-chloro-6-sulfophenolate?
The canonical SMILES for potassium 2-amino-3-chloro-6-sulfophenolate is Nc1c(Cl)ccc(S(=O)(=O)O)c1[O-].[K+].
What is the InChIKey of potassium 2-amino-3-chloro-6-sulfophenolate?
The InChIKey is ANRFCZQBEQKFLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6ClNO4S.K/c7-3-1-2-4(13(10,11)12)6(9)5(3)8;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 2-amino-3-chloro-6-sulfophenolate?
potassium 2-amino-3-chloro-6-sulfophenolate has a molecular weight of 261.73 g/mol, XLogP of -2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-amino-3-chloro-6-sulfophenolate is sourced from PubChem (CID 101305431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).