1-ethylsulfonyloctadec-9-ene

C20H40O2S — CID 54505212

IUPAC1-ethylsulfonyloctadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCS(=O)(=O)CC
InChIInChI=1S/C20H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21,22)4-2/h11-12H,3-10,13-20H2,1-2H3
InChIKeyYFEVBJABBNMHOP-UHFFFAOYSA-N
MW344.61 g/mol
LogP6.46
Rot. Bonds17

About 1-ethylsulfonyloctadec-9-ene

1-ethylsulfonyloctadec-9-ene (PubChem CID 54505212) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is 1-ethylsulfonyloctadec-9-ene.

Molecular Properties

Compound Name1-ethylsulfonyloctadec-9-ene
PubChem CID54505212
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name1-ethylsulfonyloctadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCS(=O)(=O)CC
InChIInChI=1S/C20H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21,22)4-2/h11-12H,3-10,13-20H2,1-2H3
InChIKeyYFEVBJABBNMHOP-UHFFFAOYSA-N
XLogP6.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyloctadec-9-ene?
The IUPAC name of 1-ethylsulfonyloctadec-9-ene (CID 54505212) is 1-ethylsulfonyloctadec-9-ene.
What is the SMILES notation for 1-ethylsulfonyloctadec-9-ene?
The canonical SMILES for 1-ethylsulfonyloctadec-9-ene is CCCCCCCCC=CCCCCCCCCS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonyloctadec-9-ene?
The InChIKey is YFEVBJABBNMHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21,22)4-2/h11-12H,3-10,13-20H2,1-2H3.
What are the key properties of 1-ethylsulfonyloctadec-9-ene?
1-ethylsulfonyloctadec-9-ene has a molecular weight of 344.61 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyloctadec-9-ene is sourced from PubChem (CID 54505212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).