2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate

C11H16O4S — CID 163503239

IUPAC2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate
SMILESCCC(=O)OCCS(=O)(=O)C1=CC=CCC1
InChIInChI=1S/C11H16O4S/c1-2-11(12)15-8-9-16(13,14)10-6-4-3-5-7-10/h3-4,6H,2,5,7-9H2,1H3
InChIKeyCWNFSJFWEBDLRJ-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.59
Rot. Bonds5

About 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate

2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate (PubChem CID 163503239) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate
PubChem CID163503239
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate
SMILESCCC(=O)OCCS(=O)(=O)C1=CC=CCC1
InChIInChI=1S/C11H16O4S/c1-2-11(12)15-8-9-16(13,14)10-6-4-3-5-7-10/h3-4,6H,2,5,7-9H2,1H3
InChIKeyCWNFSJFWEBDLRJ-UHFFFAOYSA-N
XLogP1.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate?
The IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate (CID 163503239) is 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate is CCC(=O)OCCS(=O)(=O)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate?
The InChIKey is CWNFSJFWEBDLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-11(12)15-8-9-16(13,14)10-6-4-3-5-7-10/h3-4,6H,2,5,7-9H2,1H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate?
2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate has a molecular weight of 244.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-ylsulfonylethyl propanoate is sourced from PubChem (CID 163503239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).