1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane

C12H18F4O2S — CID 68604177

IUPAC1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
SMILESC=CC1(F)CCC(CS(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H18F4O2S/c1-2-11(13)5-3-10(4-6-11)9-19(17,18)8-7-12(14,15)16/h2,10H,1,3-9H2
InChIKeyKKVIRLPHRHKDNO-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.44
Rot. Bonds5

About 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane

1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane (PubChem CID 68604177) has the molecular formula C12H18F4O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane.

Molecular Properties

Compound Name1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
PubChem CID68604177
Molecular FormulaC12H18F4O2S
Molecular Weight302.33 g/mol
Exact Mass302.10
IUPAC Name1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
SMILESC=CC1(F)CCC(CS(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H18F4O2S/c1-2-11(13)5-3-10(4-6-11)9-19(17,18)8-7-12(14,15)16/h2,10H,1,3-9H2
InChIKeyKKVIRLPHRHKDNO-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
The IUPAC name of 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane (CID 68604177) is 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane.
What is the SMILES notation for 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
The canonical SMILES for 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane is C=CC1(F)CCC(CS(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
The InChIKey is KKVIRLPHRHKDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O2S/c1-2-11(13)5-3-10(4-6-11)9-19(17,18)8-7-12(14,15)16/h2,10H,1,3-9H2.
What are the key properties of 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane has a molecular weight of 302.33 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane is sourced from PubChem (CID 68604177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).