2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid

C8H7F3O5S — CID 18690119

IUPAC2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
SMILESO=C(O)C12CC1CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O5S/c9-8(10,11)17(14,15)16-5-2-1-4-3-7(4,5)6(12)13/h2,4H,1,3H2,(H,12,13)
InChIKeyYREAVCQKAJHGHZ-UHFFFAOYSA-N
MW272.20 g/mol
LogP1.23
Rot. Bonds3

About 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid

2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid (PubChem CID 18690119) has the molecular formula C8H7F3O5S and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
PubChem CID18690119
Molecular FormulaC8H7F3O5S
Molecular Weight272.20 g/mol
Exact Mass272.00
IUPAC Name2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
SMILESO=C(O)C12CC1CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O5S/c9-8(10,11)17(14,15)16-5-2-1-4-3-7(4,5)6(12)13/h2,4H,1,3H2,(H,12,13)
InChIKeyYREAVCQKAJHGHZ-UHFFFAOYSA-N
XLogP1.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
CID 86611523
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate
CID 71697991
[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate
CID 90450655
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate
CID 11845772
(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 59730600
[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
CID 90397222
(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 58779672
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid (CID 18690119) is 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid is O=C(O)C12CC1CC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid?
The InChIKey is YREAVCQKAJHGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O5S/c9-8(10,11)17(14,15)16-5-2-1-4-3-7(4,5)6(12)13/h2,4H,1,3H2,(H,12,13).
What are the key properties of 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid?
2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid has a molecular weight of 272.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid is sourced from PubChem (CID 18690119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).