diethyl 4-methylsulfonylhept-3-enedioate

C12H20O6S — CID 57075196

IUPACdiethyl 4-methylsulfonylhept-3-enedioate
SMILESCCOC(=O)CC=C(CCC(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C12H20O6S/c1-4-17-11(13)8-6-10(19(3,15)16)7-9-12(14)18-5-2/h6H,4-5,7-9H2,1-3H3
InChIKeyXWQHVHBFAVGUQI-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.21
Rot. Bonds8

About diethyl 4-methylsulfonylhept-3-enedioate

diethyl 4-methylsulfonylhept-3-enedioate (PubChem CID 57075196) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is diethyl 4-methylsulfonylhept-3-enedioate.

Molecular Properties

Compound Namediethyl 4-methylsulfonylhept-3-enedioate
PubChem CID57075196
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Namediethyl 4-methylsulfonylhept-3-enedioate
SMILESCCOC(=O)CC=C(CCC(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C12H20O6S/c1-4-17-11(13)8-6-10(19(3,15)16)7-9-12(14)18-5-2/h6H,4-5,7-9H2,1-3H3
InChIKeyXWQHVHBFAVGUQI-UHFFFAOYSA-N
XLogP1.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylsulfonylhept-3-enedioate?
The IUPAC name of diethyl 4-methylsulfonylhept-3-enedioate (CID 57075196) is diethyl 4-methylsulfonylhept-3-enedioate.
What is the SMILES notation for diethyl 4-methylsulfonylhept-3-enedioate?
The canonical SMILES for diethyl 4-methylsulfonylhept-3-enedioate is CCOC(=O)CC=C(CCC(=O)OCC)S(C)(=O)=O.
What is the InChIKey of diethyl 4-methylsulfonylhept-3-enedioate?
The InChIKey is XWQHVHBFAVGUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-4-17-11(13)8-6-10(19(3,15)16)7-9-12(14)18-5-2/h6H,4-5,7-9H2,1-3H3.
What are the key properties of diethyl 4-methylsulfonylhept-3-enedioate?
diethyl 4-methylsulfonylhept-3-enedioate has a molecular weight of 292.35 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylsulfonylhept-3-enedioate is sourced from PubChem (CID 57075196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).