3-methylsulfonylprop-2-enyl acetate

C6H10O4S — CID 54002799

IUPAC3-methylsulfonylprop-2-enyl acetate
SMILESCC(=O)OCC=CS(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-6(7)10-4-3-5-11(2,8)9/h3,5H,4H2,1-2H3
InChIKeyKMUJKZAILNPRBI-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.11
Rot. Bonds3

About 3-methylsulfonylprop-2-enyl acetate

3-methylsulfonylprop-2-enyl acetate (PubChem CID 54002799) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-methylsulfonylprop-2-enyl acetate.

Molecular Properties

Compound Name3-methylsulfonylprop-2-enyl acetate
PubChem CID54002799
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3-methylsulfonylprop-2-enyl acetate
SMILESCC(=O)OCC=CS(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-6(7)10-4-3-5-11(2,8)9/h3,5H,4H2,1-2H3
InChIKeyKMUJKZAILNPRBI-UHFFFAOYSA-N
XLogP0.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (E)-3-methylsulfonylprop-2-enoate
CID 6536881
Acrylic acid, 3-(ethylsulfonyl)-, ethyl ester
CID 6435230
(1,1-Dioxo-2,5-dihydrothiophen-2-yl) acetate
CID 5249297
Methyl 3-(methanesulfonyl)prop-2-enoate
CID 547876
ethyl (E)-3-methylsulfonylprop-2-enoate
CID 89254910
CID 18783647
CID 18783647
methyl (Z)-3-ethoxysulfinylprop-2-enoate
CID 10702462
methyl (E)-3-ethoxysulfinylprop-2-enoate
CID 12176514
sodium (Z)-3-acetyloxy-2-trimethylstannylprop-1-ene-1-sulfonate
CID 134904912
2-Propenoic acid, 3-(methylsulfonyl)-, methyl ester
CID 5365365
[(E)-3-methylsulfinylprop-2-enyl] acetate
CID 11355659
[(E)-3-methylsulfonylprop-2-enyl] acetate
CID 11423900

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylprop-2-enyl acetate?
The IUPAC name of 3-methylsulfonylprop-2-enyl acetate (CID 54002799) is 3-methylsulfonylprop-2-enyl acetate.
What is the SMILES notation for 3-methylsulfonylprop-2-enyl acetate?
The canonical SMILES for 3-methylsulfonylprop-2-enyl acetate is CC(=O)OCC=CS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylprop-2-enyl acetate?
The InChIKey is KMUJKZAILNPRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-6(7)10-4-3-5-11(2,8)9/h3,5H,4H2,1-2H3.
What are the key properties of 3-methylsulfonylprop-2-enyl acetate?
3-methylsulfonylprop-2-enyl acetate has a molecular weight of 178.21 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylprop-2-enyl acetate is sourced from PubChem (CID 54002799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).