ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate

C10H17O4S+ — CID 90730944

IUPACethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate
SMILES[CH2+]C(/C=C/S(C)(=O)=O)CCC(=O)OCC
InChIInChI=1S/C10H17O4S/c1-4-14-10(11)6-5-9(2)7-8-15(3,12)13/h7-9H,2,4-6H2,1,3H3/q+1/b8-7+
InChIKeyKNUYVOSYZKSFQC-BQYQJAHWSA-N
MW233.31 g/mol
LogP1.34
Rot. Bonds6

About ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate

ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate (PubChem CID 90730944) has the molecular formula C10H17O4S+ and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate
PubChem CID90730944
Molecular FormulaC10H17O4S+
Molecular Weight233.31 g/mol
Exact Mass233.08
IUPAC Nameethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate
SMILES[CH2+]C(/C=C/S(C)(=O)=O)CCC(=O)OCC
InChIInChI=1S/C10H17O4S/c1-4-14-10(11)6-5-9(2)7-8-15(3,12)13/h7-9H,2,4-6H2,1,3H3/q+1/b8-7+
InChIKeyKNUYVOSYZKSFQC-BQYQJAHWSA-N
XLogP1.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate?
The IUPAC name of ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate (CID 90730944) is ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate.
What is the SMILES notation for ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate?
The canonical SMILES for ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate is [CH2+]C(/C=C/S(C)(=O)=O)CCC(=O)OCC.
What is the InChIKey of ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate?
The InChIKey is KNUYVOSYZKSFQC-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17O4S/c1-4-14-10(11)6-5-9(2)7-8-15(3,12)13/h7-9H,2,4-6H2,1,3H3/q+1/b8-7+.
What are the key properties of ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate?
ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate has a molecular weight of 233.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate is sourced from PubChem (CID 90730944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).