1-(trifluoromethylsulfonyl)octadec-1-ene

C19H35F3O2S — CID 173286098

IUPAC1-(trifluoromethylsulfonyl)octadec-1-ene
SMILESCCCCCCCCCCCCCCCCC=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H35F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(23,24)19(20,21)22/h17-18H,2-16H2,1H3
InChIKeyDDUAVDVCDARNRU-UHFFFAOYSA-N
MW384.55 g/mol
LogP7.31
Rot. Bonds16

About 1-(trifluoromethylsulfonyl)octadec-1-ene

1-(trifluoromethylsulfonyl)octadec-1-ene (PubChem CID 173286098) has the molecular formula C19H35F3O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)octadec-1-ene.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)octadec-1-ene
PubChem CID173286098
Molecular FormulaC19H35F3O2S
Molecular Weight384.55 g/mol
Exact Mass384.23
IUPAC Name1-(trifluoromethylsulfonyl)octadec-1-ene
SMILESCCCCCCCCCCCCCCCCC=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H35F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(23,24)19(20,21)22/h17-18H,2-16H2,1H3
InChIKeyDDUAVDVCDARNRU-UHFFFAOYSA-N
XLogP7.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)octadec-1-ene?
The IUPAC name of 1-(trifluoromethylsulfonyl)octadec-1-ene (CID 173286098) is 1-(trifluoromethylsulfonyl)octadec-1-ene.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)octadec-1-ene?
The canonical SMILES for 1-(trifluoromethylsulfonyl)octadec-1-ene is CCCCCCCCCCCCCCCCC=CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)octadec-1-ene?
The InChIKey is DDUAVDVCDARNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(23,24)19(20,21)22/h17-18H,2-16H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)octadec-1-ene?
1-(trifluoromethylsulfonyl)octadec-1-ene has a molecular weight of 384.55 g/mol, XLogP of 7.31, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)octadec-1-ene is sourced from PubChem (CID 173286098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).