4-but-2-enoyloxybutan-2-yl sulfite

C8H13O5S- — CID 174948487

IUPAC4-but-2-enoyloxybutan-2-yl sulfite
SMILESCC=CC(=O)OCCC(C)OS(=O)[O-]
InChIInChI=1S/C8H14O5S/c1-3-4-8(9)12-6-5-7(2)13-14(10)11/h3-4,7H,5-6H2,1-2H3,(H,10,11)/p-1
InChIKeyNZMFKTBGBKFWRE-UHFFFAOYSA-M
MW221.25 g/mol
LogP0.69
Rot. Bonds6

About 4-but-2-enoyloxybutan-2-yl sulfite

4-but-2-enoyloxybutan-2-yl sulfite (PubChem CID 174948487) has the molecular formula C8H13O5S- and a molecular weight of 221.25 g/mol. Its IUPAC name is 4-but-2-enoyloxybutan-2-yl sulfite.

Molecular Properties

Compound Name4-but-2-enoyloxybutan-2-yl sulfite
PubChem CID174948487
Molecular FormulaC8H13O5S-
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name4-but-2-enoyloxybutan-2-yl sulfite
SMILESCC=CC(=O)OCCC(C)OS(=O)[O-]
InChIInChI=1S/C8H14O5S/c1-3-4-8(9)12-6-5-7(2)13-14(10)11/h3-4,7H,5-6H2,1-2H3,(H,10,11)/p-1
InChIKeyNZMFKTBGBKFWRE-UHFFFAOYSA-M
XLogP0.69
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylbutyl (Z)-but-2-enoate
CID 93481892
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
CID 174769698
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
2-(2-but-2-enoyloxyethyl)butanedioic acid
CID 141431183
but-2-enoyl sulfite
CID 174598611
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880473
1-aminopropan-2-yl sulfite
CID 174396129
3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880471
3-tri(propan-2-yl)silylpropyl but-2-enoate
CID 91430273
4-(2-but-2-enoyloxyethoxy)benzenesulfinate
CID 174520207
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoyloxybutan-2-yl sulfite?
The IUPAC name of 4-but-2-enoyloxybutan-2-yl sulfite (CID 174948487) is 4-but-2-enoyloxybutan-2-yl sulfite.
What is the SMILES notation for 4-but-2-enoyloxybutan-2-yl sulfite?
The canonical SMILES for 4-but-2-enoyloxybutan-2-yl sulfite is CC=CC(=O)OCCC(C)OS(=O)[O-].
What is the InChIKey of 4-but-2-enoyloxybutan-2-yl sulfite?
The InChIKey is NZMFKTBGBKFWRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O5S/c1-3-4-8(9)12-6-5-7(2)13-14(10)11/h3-4,7H,5-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 4-but-2-enoyloxybutan-2-yl sulfite?
4-but-2-enoyloxybutan-2-yl sulfite has a molecular weight of 221.25 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoyloxybutan-2-yl sulfite is sourced from PubChem (CID 174948487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).