sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate

C6H6NNaO4S2 — CID 173445761

IUPACsodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate
SMILESNC(=O)C(c1cccs1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H7NO4S2.Na/c7-6(8)5(13(9,10)11)4-2-1-3-12-4;/h1-3,5H,(H2,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyFJFQEVXKJJRFNX-UHFFFAOYSA-M
MW243.24 g/mol
LogP-3.18
Rot. Bonds3

About sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate

sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate (PubChem CID 173445761) has the molecular formula C6H6NNaO4S2 and a molecular weight of 243.24 g/mol. Its IUPAC name is sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate.

Molecular Properties

Compound Namesodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate
PubChem CID173445761
Molecular FormulaC6H6NNaO4S2
Molecular Weight243.24 g/mol
Exact Mass242.96
IUPAC Namesodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate
SMILESNC(=O)C(c1cccs1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H7NO4S2.Na/c7-6(8)5(13(9,10)11)4-2-1-3-12-4;/h1-3,5H,(H2,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyFJFQEVXKJJRFNX-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 ≤ 500243.24
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-iodo-2-thiophen-2-ylacetamide
CID 66740112
2-(carbamoylamino)-2-thiophen-2-ylacetamide
CID 54396307
2-amino-N-methyl-N-propan-2-yl-2-thiophen-2-ylacetamide
CID 115285914
4-amino-4-thiophen-2-ylbutanamide
CID 60860619
2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid
CID 138683337
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
(2R)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide
CID 150817803
[(2R)-1-amino-1-oxopropan-2-yl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998181
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]propanediamide
CID 36974814
2-(4-methylsulfonylphenyl)sulfanyl-2-thiophen-2-ylethanamine
CID 63238348
2-(4-sulfamoylanilino)-2-thiophen-2-ylacetic acid
CID 115284600

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate?
The IUPAC name of sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate (CID 173445761) is sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate.
What is the SMILES notation for sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate?
The canonical SMILES for sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate is NC(=O)C(c1cccs1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate?
The InChIKey is FJFQEVXKJJRFNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO4S2.Na/c7-6(8)5(13(9,10)11)4-2-1-3-12-4;/h1-3,5H,(H2,7,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate?
sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate has a molecular weight of 243.24 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 sodium 2-amino-2-oxo-1-thiophen-2-ylethanesulfonate is sourced from PubChem (CID 173445761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).