2-nitroethanesulfinate

C2H4NO4S- — CID 20655713

IUPAC2-nitroethanesulfinate
SMILESO=[N+]([O-])CCS(=O)[O-]
InChIInChI=1S/C2H5NO4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,6,7)/p-1
InChIKeyGBNCLYFSZAPDJX-UHFFFAOYSA-M
MW138.12 g/mol
LogP-0.86
Rot. Bonds3

About 2-nitroethanesulfinate

2-nitroethanesulfinate (PubChem CID 20655713) has the molecular formula C2H4NO4S- and a molecular weight of 138.12 g/mol. Its IUPAC name is 2-nitroethanesulfinate.

Molecular Properties

Compound Name2-nitroethanesulfinate
PubChem CID20655713
Molecular FormulaC2H4NO4S-
Molecular Weight138.12 g/mol
Exact Mass137.99
IUPAC Name2-nitroethanesulfinate
SMILESO=[N+]([O-])CCS(=O)[O-]
InChIInChI=1S/C2H5NO4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,6,7)/p-1
InChIKeyGBNCLYFSZAPDJX-UHFFFAOYSA-M
XLogP-0.86
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitroethanesulfinate?
The IUPAC name of 2-nitroethanesulfinate (CID 20655713) is 2-nitroethanesulfinate.
What is the SMILES notation for 2-nitroethanesulfinate?
The canonical SMILES for 2-nitroethanesulfinate is O=[N+]([O-])CCS(=O)[O-].
What is the InChIKey of 2-nitroethanesulfinate?
The InChIKey is GBNCLYFSZAPDJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5NO4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,6,7)/p-1.
What are the key properties of 2-nitroethanesulfinate?
2-nitroethanesulfinate has a molecular weight of 138.12 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethanesulfinate is sourced from PubChem (CID 20655713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).