2-nitroethanesulfinic acid

C2H5NO4S — CID 20655714

IUPAC2-nitroethanesulfinic acid
SMILESO=[N+]([O-])CCS(=O)O
InChIInChI=1S/C2H5NO4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,6,7)
InChIKeyGBNCLYFSZAPDJX-UHFFFAOYSA-N
MW139.13 g/mol
LogP-0.52
Rot. Bonds3

About 2-nitroethanesulfinic acid

2-nitroethanesulfinic acid (PubChem CID 20655714) has the molecular formula C2H5NO4S and a molecular weight of 139.13 g/mol. Its IUPAC name is 2-nitroethanesulfinic acid.

Molecular Properties

Compound Name2-nitroethanesulfinic acid
PubChem CID20655714
Molecular FormulaC2H5NO4S
Molecular Weight139.13 g/mol
Exact Mass138.99
IUPAC Name2-nitroethanesulfinic acid
SMILESO=[N+]([O-])CCS(=O)O
InChIInChI=1S/C2H5NO4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,6,7)
InChIKeyGBNCLYFSZAPDJX-UHFFFAOYSA-N
XLogP-0.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitroethanesulfinic acid?
The IUPAC name of 2-nitroethanesulfinic acid (CID 20655714) is 2-nitroethanesulfinic acid.
What is the SMILES notation for 2-nitroethanesulfinic acid?
The canonical SMILES for 2-nitroethanesulfinic acid is O=[N+]([O-])CCS(=O)O.
What is the InChIKey of 2-nitroethanesulfinic acid?
The InChIKey is GBNCLYFSZAPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,6,7).
What are the key properties of 2-nitroethanesulfinic acid?
2-nitroethanesulfinic acid has a molecular weight of 139.13 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethanesulfinic acid is sourced from PubChem (CID 20655714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).