sodium 2-nitroethanesulfonate

C2H4NNaO5S — CID 134586996

IUPACsodium 2-nitroethanesulfonate
SMILESO=[N+]([O-])CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H5NO5S.Na/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,6,7,8);/q;+1/p-1
InChIKeyLRMNATQKHDJVES-UHFFFAOYSA-M
MW177.11 g/mol
LogP-4.19
Rot. Bonds3

About sodium 2-nitroethanesulfonate

sodium 2-nitroethanesulfonate (PubChem CID 134586996) has the molecular formula C2H4NNaO5S and a molecular weight of 177.11 g/mol. Its IUPAC name is sodium 2-nitroethanesulfonate.

Molecular Properties

Compound Namesodium 2-nitroethanesulfonate
PubChem CID134586996
Molecular FormulaC2H4NNaO5S
Molecular Weight177.11 g/mol
Exact Mass176.97
IUPAC Namesodium 2-nitroethanesulfonate
SMILESO=[N+]([O-])CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H5NO5S.Na/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,6,7,8);/q;+1/p-1
InChIKeyLRMNATQKHDJVES-UHFFFAOYSA-M
XLogP-4.19
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-4.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of sodium 2-nitroethanesulfonate?
The IUPAC name of sodium 2-nitroethanesulfonate (CID 134586996) is sodium 2-nitroethanesulfonate.
What is the SMILES notation for sodium 2-nitroethanesulfonate?
The canonical SMILES for sodium 2-nitroethanesulfonate is O=[N+]([O-])CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-nitroethanesulfonate?
The InChIKey is LRMNATQKHDJVES-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5NO5S.Na/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-nitroethanesulfonate?
sodium 2-nitroethanesulfonate has a molecular weight of 177.11 g/mol, XLogP of -4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nitroethanesulfonate is sourced from PubChem (CID 134586996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).