methyl 2-nitroethanesulfinate

C3H7NO4S — CID 154274739

IUPACmethyl 2-nitroethanesulfinate
SMILESCOS(=O)CC[N+](=O)[O-]
InChIInChI=1S/C3H7NO4S/c1-8-9(7)3-2-4(5)6/h2-3H2,1H3
InChIKeyOYPSOTBALOTWRN-UHFFFAOYSA-N
MW153.16 g/mol
LogP-0.43
Rot. Bonds4

About methyl 2-nitroethanesulfinate

methyl 2-nitroethanesulfinate (PubChem CID 154274739) has the molecular formula C3H7NO4S and a molecular weight of 153.16 g/mol. Its IUPAC name is methyl 2-nitroethanesulfinate.

Molecular Properties

Compound Namemethyl 2-nitroethanesulfinate
PubChem CID154274739
Molecular FormulaC3H7NO4S
Molecular Weight153.16 g/mol
Exact Mass153.01
IUPAC Namemethyl 2-nitroethanesulfinate
SMILESCOS(=O)CC[N+](=O)[O-]
InChIInChI=1S/C3H7NO4S/c1-8-9(7)3-2-4(5)6/h2-3H2,1H3
InChIKeyOYPSOTBALOTWRN-UHFFFAOYSA-N
XLogP-0.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-0.43
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-nitroethanesulfinate?
The IUPAC name of methyl 2-nitroethanesulfinate (CID 154274739) is methyl 2-nitroethanesulfinate.
What is the SMILES notation for methyl 2-nitroethanesulfinate?
The canonical SMILES for methyl 2-nitroethanesulfinate is COS(=O)CC[N+](=O)[O-].
What is the InChIKey of methyl 2-nitroethanesulfinate?
The InChIKey is OYPSOTBALOTWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4S/c1-8-9(7)3-2-4(5)6/h2-3H2,1H3.
What are the key properties of methyl 2-nitroethanesulfinate?
methyl 2-nitroethanesulfinate has a molecular weight of 153.16 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitroethanesulfinate is sourced from PubChem (CID 154274739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).