but-2-enoyl sulfite

C4H5O4S- — CID 174598611

IUPACbut-2-enoyl sulfite
SMILESCC=CC(=O)OS(=O)[O-]
InChIInChI=1S/C4H6O4S/c1-2-3-4(5)8-9(6)7/h2-3H,1H3,(H,6,7)/p-1
InChIKeyYCAPLXVJGFOYAR-UHFFFAOYSA-M
MW149.15 g/mol
LogP-0.10
Rot. Bonds2

About but-2-enoyl sulfite

but-2-enoyl sulfite (PubChem CID 174598611) has the molecular formula C4H5O4S- and a molecular weight of 149.15 g/mol. Its IUPAC name is but-2-enoyl sulfite.

Molecular Properties

Compound Namebut-2-enoyl sulfite
PubChem CID174598611
Molecular FormulaC4H5O4S-
Molecular Weight149.15 g/mol
Exact Mass148.99
IUPAC Namebut-2-enoyl sulfite
SMILESCC=CC(=O)OS(=O)[O-]
InChIInChI=1S/C4H6O4S/c1-2-3-4(5)8-9(6)7/h2-3H,1H3,(H,6,7)/p-1
InChIKeyYCAPLXVJGFOYAR-UHFFFAOYSA-M
XLogP-0.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.10
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

[(Z)-3-carboxyprop-2-enoyl] sulfite
CID 174386147
4-but-2-enoyloxybutan-2-yl sulfite
CID 174948487
potassium acetyl sulfite
CID 174450467
methyl but-2-enoate;hydrochloride
CID 174681562
1-sulfanylethyl but-2-enoate
CID 173263515
methoxycarbonyl sulfite
CID 123953005
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
disulfino (Z)-but-2-enedioate
CID 174905476
hepta-2,5-dien-4-one
CID 54179619
1-hydroxyethenyl (E)-but-2-enoate
CID 141389203
ethyl (E)-but-2-enoate;methanamine
CID 88817268
4-(2-but-2-enoyloxyethoxy)benzenesulfinate
CID 174520207

Frequently Asked Questions

What is the IUPAC name of but-2-enoyl sulfite?
The IUPAC name of but-2-enoyl sulfite (CID 174598611) is but-2-enoyl sulfite.
What is the SMILES notation for but-2-enoyl sulfite?
The canonical SMILES for but-2-enoyl sulfite is CC=CC(=O)OS(=O)[O-].
What is the InChIKey of but-2-enoyl sulfite?
The InChIKey is YCAPLXVJGFOYAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O4S/c1-2-3-4(5)8-9(6)7/h2-3H,1H3,(H,6,7)/p-1.
What are the key properties of but-2-enoyl sulfite?
but-2-enoyl sulfite has a molecular weight of 149.15 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl sulfite is sourced from PubChem (CID 174598611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).