(2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite

C3H6O6S2 — CID 175441207

IUPAC(2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite
SMILESO=S(O)OCC1COS(=O)O1
InChIInChI=1S/C3H6O6S2/c4-10(5)7-1-3-2-8-11(6)9-3/h3H,1-2H2,(H,4,5)
InChIKeyCEWJVJJFCAPYRZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.87
Rot. Bonds3

About (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite

(2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite (PubChem CID 175441207) has the molecular formula C3H6O6S2 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite.

Molecular Properties

Compound Name(2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite
PubChem CID175441207
Molecular FormulaC3H6O6S2
Molecular Weight202.21 g/mol
Exact Mass201.96
IUPAC Name(2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite
SMILESO=S(O)OCC1COS(=O)O1
InChIInChI=1S/C3H6O6S2/c4-10(5)7-1-3-2-8-11(6)9-3/h3H,1-2H2,(H,4,5)
InChIKeyCEWJVJJFCAPYRZ-UHFFFAOYSA-N
XLogP-0.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-2-oxo-1,3,2-dioxathiolan-4-yl]methanol
CID 101003866
4-ethyl-1,3,2-dioxathiolane 2-oxide
CID 14594671
(2R,4R)-4-[(4-methoxyphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide
CID 11903913
3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite
CID 91592911
4-iodo-1,3,2-dioxathiolane 2-oxide
CID 71446513
(2R,4S)-4-phenyl-1,3,2-dioxathiolane 2-oxide
CID 10921184
2-ethoxyethyl 2-oxo-1,3,2-dioxathiolane-4-carboxylate
CID 139296035
2-(oxiran-2-ylmethoxymethyl)oxirane;sulfur trioxide
CID 87769776
(4R)-4-(4-chlorophenyl)-1,3,2-dioxathiolane 2-oxide
CID 15273377
4,5-diethynyl-1,3,2-dioxathiane 2-oxide
CID 89446455
3-methylbutyl hydrogen sulfite
CID 22742081
4-(benzenesulfinylmethyl)-1,3-dioxolane-2-carbaldehyde
CID 174760212

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite?
The IUPAC name of (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite (CID 175441207) is (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite.
What is the SMILES notation for (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite?
The canonical SMILES for (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite is O=S(O)OCC1COS(=O)O1.
What is the InChIKey of (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite?
The InChIKey is CEWJVJJFCAPYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O6S2/c4-10(5)7-1-3-2-8-11(6)9-3/h3H,1-2H2,(H,4,5).
What are the key properties of (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite?
(2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite has a molecular weight of 202.21 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3,2-dioxathiolan-4-yl)methyl hydrogen sulfite is sourced from PubChem (CID 175441207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).