potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate

C6H6KNO4S2 — CID 21329459

IUPACpotassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate
SMILESNC(=O)C(c1ccsc1)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H7NO4S2.K/c7-6(8)5(13(9,10)11)4-1-2-12-3-4;/h1-3,5H,(H2,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyWGEKTBZHEHCYPW-UHFFFAOYSA-M
MW259.35 g/mol
LogP-3.18
Rot. Bonds3

About potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate

potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate (PubChem CID 21329459) has the molecular formula C6H6KNO4S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate.

Molecular Properties

Compound Namepotassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate
PubChem CID21329459
Molecular FormulaC6H6KNO4S2
Molecular Weight259.35 g/mol
Exact Mass258.94
IUPAC Namepotassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate
SMILESNC(=O)C(c1ccsc1)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H7NO4S2.K/c7-6(8)5(13(9,10)11)4-1-2-12-3-4;/h1-3,5H,(H2,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyWGEKTBZHEHCYPW-UHFFFAOYSA-M
XLogP-3.18
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-3.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Thiophen-3-yl)acetamide
CID 566335
Thiophene-4-acet-amide hydrochloride
CID 17776986
N-cyclopentylsulfonyl-3-thiophen-3-ylpropanamide
CID 71973048
N-diaminophosphoryl-2-thiophen-3-ylacetamide
CID 18938089
3-(2-Amino-2-oxoethyl)thiophene-2-sulfonic acid
CID 53959154
Formamide;2-thiophen-3-ylacetamide
CID 67484340
[3-(2-Amino-2-oxoethyl)thiophen-2-yl] thiocyanate
CID 91033571
N-iodo-2-thiophen-3-ylacetamide
CID 143728885
2-Methyl-2-oxo-2lambda6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
CID 155432034
3-(5-Methylsulfonylthiophen-3-yl)propanamide
CID 173100954
Sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate
CID 173445761
2-Sulfanyl-2-thiophen-3-ylacetamide
CID 174314664

Frequently Asked Questions

What is the IUPAC name of potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate?
The IUPAC name of potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate (CID 21329459) is potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate.
What is the SMILES notation for potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate?
The canonical SMILES for potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate is NC(=O)C(c1ccsc1)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate?
The InChIKey is WGEKTBZHEHCYPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO4S2.K/c7-6(8)5(13(9,10)11)4-1-2-12-3-4;/h1-3,5H,(H2,7,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate?
potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate has a molecular weight of 259.35 g/mol, XLogP of -3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-amino-2-oxo-1-thiophen-3-ylethanesulfonate is sourced from PubChem (CID 21329459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).