6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene

C12H18F4O2S — CID 87898238

IUPAC6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene
SMILESO=S(=O)(CCCCC=C(F)F)CCCCC=C(F)F
InChIInChI=1S/C12H18F4O2S/c13-11(14)7-3-1-5-9-19(17,18)10-6-2-4-8-12(15)16/h7-8H,1-6,9-10H2
InChIKeyMDKUFWBRPHFBOB-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.30
Rot. Bonds10

About 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene

6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene (PubChem CID 87898238) has the molecular formula C12H18F4O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene.

Molecular Properties

Compound Name6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene
PubChem CID87898238
Molecular FormulaC12H18F4O2S
Molecular Weight302.33 g/mol
Exact Mass302.10
IUPAC Name6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene
SMILESO=S(=O)(CCCCC=C(F)F)CCCCC=C(F)F
InChIInChI=1S/C12H18F4O2S/c13-11(14)7-3-1-5-9-19(17,18)10-6-2-4-8-12(15)16/h7-8H,1-6,9-10H2
InChIKeyMDKUFWBRPHFBOB-UHFFFAOYSA-N
XLogP4.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.30
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 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene?
The IUPAC name of 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene (CID 87898238) is 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene.
What is the SMILES notation for 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene?
The canonical SMILES for 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene is O=S(=O)(CCCCC=C(F)F)CCCCC=C(F)F.
What is the InChIKey of 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene?
The InChIKey is MDKUFWBRPHFBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O2S/c13-11(14)7-3-1-5-9-19(17,18)10-6-2-4-8-12(15)16/h7-8H,1-6,9-10H2.
What are the key properties of 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene?
6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene has a molecular weight of 302.33 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6-difluorohex-5-enylsulfonyl)-1,1-difluorohex-1-ene is sourced from PubChem (CID 87898238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).