1-methylsulfonylbut-3-enyl acetate

C7H12O4S — CID 22082498

IUPAC1-methylsulfonylbut-3-enyl acetate
SMILESC=CCC(OC(C)=O)S(C)(=O)=O
InChIInChI=1S/C7H12O4S/c1-4-5-7(11-6(2)8)12(3,9)10/h4,7H,1,5H2,2-3H3
InChIKeyFDFUISIOHNCPKO-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.50
Rot. Bonds4

About 1-methylsulfonylbut-3-enyl acetate

1-methylsulfonylbut-3-enyl acetate (PubChem CID 22082498) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-methylsulfonylbut-3-enyl acetate.

Molecular Properties

Compound Name1-methylsulfonylbut-3-enyl acetate
PubChem CID22082498
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name1-methylsulfonylbut-3-enyl acetate
SMILESC=CCC(OC(C)=O)S(C)(=O)=O
InChIInChI=1S/C7H12O4S/c1-4-5-7(11-6(2)8)12(3,9)10/h4,7H,1,5H2,2-3H3
InChIKeyFDFUISIOHNCPKO-UHFFFAOYSA-N
XLogP0.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dioxido-2,3-dihydro-3-thienyl acetate
CID 293712
Acetic acid (R,S)-1,1-dioxo-2,3-dihydro-1H-1I>>6-thiophen-3-yl ester
CID 40482675
Methyl 2-methylsulfonylpent-4-enoate
CID 14361440
Ethyl 2-prop-2-enylsulfonylacetate
CID 14648347
1-Ethoxy-1-oxobut-3-ene-2-sulfonic acid
CID 87208670
Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate
CID 88620871
2-But-3-enoyloxyethanesulfonic acid
CID 118537255
1-But-3-enoyloxyethanesulfonic acid
CID 132005510
Ethyl 2-prop-1-enylsulfonylacetate
CID 141543481
3-methylsulfonyl-3H-furan-2-one
CID 175929233
ethyl 2-[(E)-but-2-enyl]sulfonylacetate
CID 12007544
[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] acetate
CID 40482674

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylbut-3-enyl acetate?
The IUPAC name of 1-methylsulfonylbut-3-enyl acetate (CID 22082498) is 1-methylsulfonylbut-3-enyl acetate.
What is the SMILES notation for 1-methylsulfonylbut-3-enyl acetate?
The canonical SMILES for 1-methylsulfonylbut-3-enyl acetate is C=CCC(OC(C)=O)S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylbut-3-enyl acetate?
The InChIKey is FDFUISIOHNCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-5-7(11-6(2)8)12(3,9)10/h4,7H,1,5H2,2-3H3.
What are the key properties of 1-methylsulfonylbut-3-enyl acetate?
1-methylsulfonylbut-3-enyl acetate has a molecular weight of 192.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylbut-3-enyl acetate is sourced from PubChem (CID 22082498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).