sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate

C8H11N2NaO6S — CID 90473480

IUPACsodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate
SMILESCCOC(=O)C1=NN(CCS(=O)(=O)[O-])C(=O)C1.[Na+]
InChIInChI=1S/C8H12N2O6S.Na/c1-2-16-8(12)6-5-7(11)10(9-6)3-4-17(13,14)15;/h2-5H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyLXCCSAZQTYVDGY-UHFFFAOYSA-M
MW286.24 g/mol
LogP-4.31
Rot. Bonds5

About sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate

sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate (PubChem CID 90473480) has the molecular formula C8H11N2NaO6S and a molecular weight of 286.24 g/mol. Its IUPAC name is sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate
PubChem CID90473480
Molecular FormulaC8H11N2NaO6S
Molecular Weight286.24 g/mol
Exact Mass286.02
IUPAC Namesodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate
SMILESCCOC(=O)C1=NN(CCS(=O)(=O)[O-])C(=O)C1.[Na+]
InChIInChI=1S/C8H12N2O6S.Na/c1-2-16-8(12)6-5-7(11)10(9-6)3-4-17(13,14)15;/h2-5H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyLXCCSAZQTYVDGY-UHFFFAOYSA-M
XLogP-4.31
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-4.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate?
The IUPAC name of sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate (CID 90473480) is sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate.
What is the SMILES notation for sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate?
The canonical SMILES for sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate is CCOC(=O)C1=NN(CCS(=O)(=O)[O-])C(=O)C1.[Na+].
What is the InChIKey of sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate?
The InChIKey is LXCCSAZQTYVDGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O6S.Na/c1-2-16-8(12)6-5-7(11)10(9-6)3-4-17(13,14)15;/h2-5H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate?
sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate has a molecular weight of 286.24 g/mol, XLogP of -4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)ethanesulfonate is sourced from PubChem (CID 90473480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).