methoxycarbonyl sulfite

C2H3O5S- — CID 123953005

IUPACmethoxycarbonyl sulfite
SMILESCOC(=O)OS(=O)[O-]
InChIInChI=1S/C2H4O5S/c1-6-2(3)7-8(4)5/h1H3,(H,4,5)/p-1
InChIKeyJUTKKNJZKVCBGR-UHFFFAOYSA-M
MW139.11 g/mol
LogP-0.44
Rot. Bonds1

About methoxycarbonyl sulfite

methoxycarbonyl sulfite (PubChem CID 123953005) has the molecular formula C2H3O5S- and a molecular weight of 139.11 g/mol. Its IUPAC name is methoxycarbonyl sulfite.

Molecular Properties

Compound Namemethoxycarbonyl sulfite
PubChem CID123953005
Molecular FormulaC2H3O5S-
Molecular Weight139.11 g/mol
Exact Mass138.97
IUPAC Namemethoxycarbonyl sulfite
SMILESCOC(=O)OS(=O)[O-]
InChIInChI=1S/C2H4O5S/c1-6-2(3)7-8(4)5/h1H3,(H,4,5)/p-1
InChIKeyJUTKKNJZKVCBGR-UHFFFAOYSA-M
XLogP-0.44
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 118684463
dimethyl carbonate;ethane
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(2-bromo-2-methylpropanoyl) sulfite
CID 175068090
but-2-enoyl sulfite
CID 174598611
zinc methyl sulfite
CID 88792512
magnesium methyl sulfite
CID 88792923
magnesium;dimethyl carbonate;hydride
CID 173223307
methoxy-oxo-(sulfinatoamino)methane
CID 57095260
(4-methoxy-2-methyl-4-oxobutyl) sulfite
CID 174272202

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl sulfite?
The IUPAC name of methoxycarbonyl sulfite (CID 123953005) is methoxycarbonyl sulfite.
What is the SMILES notation for methoxycarbonyl sulfite?
The canonical SMILES for methoxycarbonyl sulfite is COC(=O)OS(=O)[O-].
What is the InChIKey of methoxycarbonyl sulfite?
The InChIKey is JUTKKNJZKVCBGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4O5S/c1-6-2(3)7-8(4)5/h1H3,(H,4,5)/p-1.
What are the key properties of methoxycarbonyl sulfite?
methoxycarbonyl sulfite has a molecular weight of 139.11 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl sulfite is sourced from PubChem (CID 123953005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).