methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

C22H21F3O5S — CID 58095600

IUPACmethyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C22H21F3O5S/c1-29-20(26)15-3-6-16(7-4-15)21(13-14-2-5-18(21)12-14)17-8-10-19(11-9-17)30-31(27,28)22(23,24)25/h3-4,6-11,14,18H,2,5,12-13H2,1H3/t14?,18-,21+/m1/s1
InChIKeySBZNZLQGSGNEGN-VXOHXDMYSA-N
MW454.47 g/mol
LogP4.81
Rot. Bonds5

About methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 58095600) has the molecular formula C22H21F3O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID58095600
Molecular FormulaC22H21F3O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Namemethyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C22H21F3O5S/c1-29-20(26)15-3-6-16(7-4-15)21(13-14-2-5-18(21)12-14)17-8-10-19(11-9-17)30-31(27,28)22(23,24)25/h3-4,6-11,14,18H,2,5,12-13H2,1H3/t14?,18-,21+/m1/s1
InChIKeySBZNZLQGSGNEGN-VXOHXDMYSA-N
XLogP4.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (CID 58095600) is methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is COC(=O)c1ccc([C@]2(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC3CC[C@@H]2C3)cc1.
What is the InChIKey of methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is SBZNZLQGSGNEGN-VXOHXDMYSA-N. The full InChI is InChI=1S/C22H21F3O5S/c1-29-20(26)15-3-6-16(7-4-15)21(13-14-2-5-18(21)12-14)17-8-10-19(11-9-17)30-31(27,28)22(23,24)25/h3-4,6-11,14,18H,2,5,12-13H2,1H3/t14?,18-,21+/m1/s1.
What are the key properties of methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 454.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 58095600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).