[(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate

C14H15F3O3S — CID 136882738

IUPAC[(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
SMILES[2H][C@H]1[C@H]2CC[C@H](C2)[C@]1(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)21(18,19)20-13(11-4-2-1-3-5-11)9-10-6-7-12(13)8-10/h1-5,10,12H,6-9H2/t10-,12+,13+/m0/s1/i9D/t9-,10-,12+,13+
InChIKeyOOVLZYWUIFOLTF-WURTVCBFSA-N
MW321.34 g/mol
LogP3.57
Rot. Bonds3

About [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate

[(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate (PubChem CID 136882738) has the molecular formula C14H15F3O3S and a molecular weight of 321.34 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
PubChem CID136882738
Molecular FormulaC14H15F3O3S
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name[(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
SMILES[2H][C@H]1[C@H]2CC[C@H](C2)[C@]1(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)21(18,19)20-13(11-4-2-1-3-5-11)9-10-6-7-12(13)8-10/h1-5,10,12H,6-9H2/t10-,12+,13+/m0/s1/i9D/t9-,10-,12+,13+
InChIKeyOOVLZYWUIFOLTF-WURTVCBFSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate with MolForge

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Related Compounds

2-(4-Fluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 22297833
(1S,2S,4R)-2-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 637738
2-(2-Fluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 66595271
(3-Deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
CID 91257397
(1R,2S,4S)-2-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 21676934
(1R,2S,4S)-2-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptan-2-ol
CID 21676937
2-[3-(Trifluoromethyl)phenyl]bicyclo[2.2.1]heptan-2-ol
CID 73822826
2-[4-(Trifluoromethyl)phenyl]bicyclo[2.2.1]heptan-2-ol
CID 81531828
2-(2,5-Difluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 81532111
2-(3,5-Difluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 81532301
2-(2,4-Difluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 81532670
2-(3,4-Difluorophenyl)bicyclo[2.2.1]heptan-2-ol
CID 81532675

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate (CID 136882738) is [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate is [2H][C@H]1[C@H]2CC[C@H](C2)[C@]1(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The InChIKey is OOVLZYWUIFOLTF-WURTVCBFSA-N. The full InChI is InChI=1S/C14H15F3O3S/c15-14(16,17)21(18,19)20-13(11-4-2-1-3-5-11)9-10-6-7-12(13)8-10/h1-5,10,12H,6-9H2/t10-,12+,13+/m0/s1/i9D/t9-,10-,12+,13+.
What are the key properties of [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
[(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate has a molecular weight of 321.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate is sourced from PubChem (CID 136882738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).