prop-2-enyl sulfite

C3H5O3S- — CID 57176999

IUPACprop-2-enyl sulfite
SMILESC=CCOS(=O)[O-]
InChIInChI=1S/C3H6O3S/c1-2-3-6-7(4)5/h2H,1,3H2,(H,4,5)/p-1
InChIKeyBNXAVQNOSHPHJH-UHFFFAOYSA-M
MW121.14 g/mol
LogP-0.02
Rot. Bonds3

About prop-2-enyl sulfite

prop-2-enyl sulfite (PubChem CID 57176999) has the molecular formula C3H5O3S- and a molecular weight of 121.14 g/mol. Its IUPAC name is prop-2-enyl sulfite.

Molecular Properties

Compound Nameprop-2-enyl sulfite
PubChem CID57176999
Molecular FormulaC3H5O3S-
Molecular Weight121.14 g/mol
Exact Mass121.00
IUPAC Nameprop-2-enyl sulfite
SMILESC=CCOS(=O)[O-]
InChIInChI=1S/C3H6O3S/c1-2-3-6-7(4)5/h2H,1,3H2,(H,4,5)/p-1
InChIKeyBNXAVQNOSHPHJH-UHFFFAOYSA-M
XLogP-0.02
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl sulfite?
The IUPAC name of prop-2-enyl sulfite (CID 57176999) is prop-2-enyl sulfite.
What is the SMILES notation for prop-2-enyl sulfite?
The canonical SMILES for prop-2-enyl sulfite is C=CCOS(=O)[O-].
What is the InChIKey of prop-2-enyl sulfite?
The InChIKey is BNXAVQNOSHPHJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O3S/c1-2-3-6-7(4)5/h2H,1,3H2,(H,4,5)/p-1.
What are the key properties of prop-2-enyl sulfite?
prop-2-enyl sulfite has a molecular weight of 121.14 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl sulfite is sourced from PubChem (CID 57176999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).