3-oxopent-4-enyl sulfite

C5H7O4S- — CID 91149708

IUPAC3-oxopent-4-enyl sulfite
SMILESC=CC(=O)CCOS(=O)[O-]
InChIInChI=1S/C5H8O4S/c1-2-5(6)3-4-9-10(7)8/h2H,1,3-4H2,(H,7,8)/p-1
InChIKeyUEBYNOMLZLABAA-UHFFFAOYSA-M
MW163.17 g/mol
LogP-0.06
Rot. Bonds5

About 3-oxopent-4-enyl sulfite

3-oxopent-4-enyl sulfite (PubChem CID 91149708) has the molecular formula C5H7O4S- and a molecular weight of 163.17 g/mol. Its IUPAC name is 3-oxopent-4-enyl sulfite.

Molecular Properties

Compound Name3-oxopent-4-enyl sulfite
PubChem CID91149708
Molecular FormulaC5H7O4S-
Molecular Weight163.17 g/mol
Exact Mass163.01
IUPAC Name3-oxopent-4-enyl sulfite
SMILESC=CC(=O)CCOS(=O)[O-]
InChIInChI=1S/C5H8O4S/c1-2-5(6)3-4-9-10(7)8/h2H,1,3-4H2,(H,7,8)/p-1
InChIKeyUEBYNOMLZLABAA-UHFFFAOYSA-M
XLogP-0.06
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-oxopent-4-enyl hydrogen sulfite
CID 91149709
2-ethenoxyethyl sulfite
CID 174365194
3-oxopent-4-enyl formate
CID 21299965
sodium;hex-5-enyl sulfite;hydride
CID 174851694
N,N-dimethylmethanamine;pent-4-enyl sulfite
CID 174898372
2-methyl-5-[2-[2-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 90191283
2-methoxyethyl sulfite
CID 54514151
bis(ethane-1,2-diol);2-hydroxyethyl sulfite
CID 174827171
5-(2-methylpropoxy)pent-1-en-3-one
CID 161282003
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428
2-methylprop-2-enoic acid;propyl sulfite
CID 174596264

Frequently Asked Questions

What is the IUPAC name of 3-oxopent-4-enyl sulfite?
The IUPAC name of 3-oxopent-4-enyl sulfite (CID 91149708) is 3-oxopent-4-enyl sulfite.
What is the SMILES notation for 3-oxopent-4-enyl sulfite?
The canonical SMILES for 3-oxopent-4-enyl sulfite is C=CC(=O)CCOS(=O)[O-].
What is the InChIKey of 3-oxopent-4-enyl sulfite?
The InChIKey is UEBYNOMLZLABAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O4S/c1-2-5(6)3-4-9-10(7)8/h2H,1,3-4H2,(H,7,8)/p-1.
What are the key properties of 3-oxopent-4-enyl sulfite?
3-oxopent-4-enyl sulfite has a molecular weight of 163.17 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopent-4-enyl sulfite is sourced from PubChem (CID 91149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).