3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene

C15H19F3O2S — CID 174599715

IUPAC3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene
SMILESC#CC1C=CC(C(CCC(F)(F)F)S(=O)(=O)CC=C)CC1
InChIInChI=1S/C15H19F3O2S/c1-3-11-21(19,20)14(9-10-15(16,17)18)13-7-5-12(4-2)6-8-13/h2-3,5,7,12-14H,1,6,8-11H2
InChIKeyLBKUTQRTIXVSQQ-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.51
Rot. Bonds6

About 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene

3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene (PubChem CID 174599715) has the molecular formula C15H19F3O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene.

Molecular Properties

Compound Name3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene
PubChem CID174599715
Molecular FormulaC15H19F3O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene
SMILESC#CC1C=CC(C(CCC(F)(F)F)S(=O)(=O)CC=C)CC1
InChIInChI=1S/C15H19F3O2S/c1-3-11-21(19,20)14(9-10-15(16,17)18)13-7-5-12(4-2)6-8-13/h2-3,5,7,12-14H,1,6,8-11H2
InChIKeyLBKUTQRTIXVSQQ-UHFFFAOYSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene?
The IUPAC name of 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene (CID 174599715) is 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene.
What is the SMILES notation for 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene?
The canonical SMILES for 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene is C#CC1C=CC(C(CCC(F)(F)F)S(=O)(=O)CC=C)CC1.
What is the InChIKey of 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene?
The InChIKey is LBKUTQRTIXVSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2S/c1-3-11-21(19,20)14(9-10-15(16,17)18)13-7-5-12(4-2)6-8-13/h2-3,5,7,12-14H,1,6,8-11H2.
What are the key properties of 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene?
3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene has a molecular weight of 320.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-6-(4,4,4-trifluoro-1-prop-2-enylsulfonylbutyl)cyclohexene is sourced from PubChem (CID 174599715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).