1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene

C12H15F3O2S — CID 142762495

IUPAC1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene
SMILESC#CC1=CCC(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H15F3O2S/c1-2-10-4-6-11(7-5-10)18(16,17)9-3-8-12(13,14)15/h1,4,11H,3,5-9H2
InChIKeyNZXOWPOYFIPBFD-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.86
Rot. Bonds4

About 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene

1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene (PubChem CID 142762495) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene.

Molecular Properties

Compound Name1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene
PubChem CID142762495
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene
SMILESC#CC1=CCC(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H15F3O2S/c1-2-10-4-6-11(7-5-10)18(16,17)9-3-8-12(13,14)15/h1,4,11H,3,5-9H2
InChIKeyNZXOWPOYFIPBFD-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethynyl-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexene
CID 59378327
1-(4-Ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate
CID 91454915
1-(Trifluoromethylsulfonylmethyl)cyclohexene
CID 10911302

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene?
The IUPAC name of 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene (CID 142762495) is 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene.
What is the SMILES notation for 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene?
The canonical SMILES for 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene is C#CC1=CCC(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene?
The InChIKey is NZXOWPOYFIPBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-2-10-4-6-11(7-5-10)18(16,17)9-3-8-12(13,14)15/h1,4,11H,3,5-9H2.
What are the key properties of 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene?
1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene has a molecular weight of 280.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene is sourced from PubChem (CID 142762495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).