methyl 2-methylsulfonylpent-4-enoate

C7H12O4S — CID 14361440

IUPACmethyl 2-methylsulfonylpent-4-enoate
SMILESC=CCC(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C7H12O4S/c1-4-5-6(7(8)11-2)12(3,9)10/h4,6H,1,5H2,2-3H3
InChIKeyCIUFAXLYJZCCHJ-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.15
Rot. Bonds4

About methyl 2-methylsulfonylpent-4-enoate

methyl 2-methylsulfonylpent-4-enoate (PubChem CID 14361440) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is methyl 2-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-methylsulfonylpent-4-enoate
PubChem CID14361440
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Namemethyl 2-methylsulfonylpent-4-enoate
SMILESC=CCC(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C7H12O4S/c1-4-5-6(7(8)11-2)12(3,9)10/h4,6H,1,5H2,2-3H3
InChIKeyCIUFAXLYJZCCHJ-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfonylpent-4-enoate?
The IUPAC name of methyl 2-methylsulfonylpent-4-enoate (CID 14361440) is methyl 2-methylsulfonylpent-4-enoate.
What is the SMILES notation for methyl 2-methylsulfonylpent-4-enoate?
The canonical SMILES for methyl 2-methylsulfonylpent-4-enoate is C=CCC(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 2-methylsulfonylpent-4-enoate?
The InChIKey is CIUFAXLYJZCCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-5-6(7(8)11-2)12(3,9)10/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 2-methylsulfonylpent-4-enoate?
methyl 2-methylsulfonylpent-4-enoate has a molecular weight of 192.24 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonylpent-4-enoate is sourced from PubChem (CID 14361440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).