methyl 5-methylsulfonylhex-3-enoate

C8H14O4S — CID 175919931

IUPACmethyl 5-methylsulfonylhex-3-enoate
SMILESCOC(=O)CC=CC(C)S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-7(13(3,10)11)5-4-6-8(9)12-2/h4-5,7H,6H2,1-3H3
InChIKeyMFLNTJYEZUMDJW-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.54
Rot. Bonds4

About methyl 5-methylsulfonylhex-3-enoate

methyl 5-methylsulfonylhex-3-enoate (PubChem CID 175919931) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl 5-methylsulfonylhex-3-enoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonylhex-3-enoate
PubChem CID175919931
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl 5-methylsulfonylhex-3-enoate
SMILESCOC(=O)CC=CC(C)S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-7(13(3,10)11)5-4-6-8(9)12-2/h4-5,7H,6H2,1-3H3
InChIKeyMFLNTJYEZUMDJW-UHFFFAOYSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.54
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 5-methylsulfonylhex-3-enoate?
The IUPAC name of methyl 5-methylsulfonylhex-3-enoate (CID 175919931) is methyl 5-methylsulfonylhex-3-enoate.
What is the SMILES notation for methyl 5-methylsulfonylhex-3-enoate?
The canonical SMILES for methyl 5-methylsulfonylhex-3-enoate is COC(=O)CC=CC(C)S(C)(=O)=O.
What is the InChIKey of methyl 5-methylsulfonylhex-3-enoate?
The InChIKey is MFLNTJYEZUMDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7(13(3,10)11)5-4-6-8(9)12-2/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 5-methylsulfonylhex-3-enoate?
methyl 5-methylsulfonylhex-3-enoate has a molecular weight of 206.26 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonylhex-3-enoate is sourced from PubChem (CID 175919931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).