[(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate

C16H19F6IN2O6S2 — CID 118161602

IUPAC[(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C16H19F6IN2O6S2/c1-8(2)25-11(3-12(23)24-25)13-9-4-14(5-10(9)13,6-30-32(26,27)15(17,18)19)7-31-33(28,29)16(20,21)22/h3,8-10,13H,4-7H2,1-2H3/t9-,10+,13?
InChIKeyFGUWKYPMVBKKCA-HWYHXSKPSA-N
MW640.36 g/mol
LogP3.91
Rot. Bonds8

About [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate

[(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate (PubChem CID 118161602) has the molecular formula C16H19F6IN2O6S2 and a molecular weight of 640.36 g/mol. Its IUPAC name is [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate
PubChem CID118161602
Molecular FormulaC16H19F6IN2O6S2
Molecular Weight640.36 g/mol
Exact Mass639.96
IUPAC Name[(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C16H19F6IN2O6S2/c1-8(2)25-11(3-12(23)24-25)13-9-4-14(5-10(9)13,6-30-32(26,27)15(17,18)19)7-31-33(28,29)16(20,21)22/h3,8-10,13H,4-7H2,1-2H3/t9-,10+,13?
InChIKeyFGUWKYPMVBKKCA-HWYHXSKPSA-N
XLogP3.91
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
The IUPAC name of [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate (CID 118161602) is [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate is CC(C)n1nc(I)cc1C1[C@H]2CC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)C[C@@H]12.
What is the InChIKey of [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
The InChIKey is FGUWKYPMVBKKCA-HWYHXSKPSA-N. The full InChI is InChI=1S/C16H19F6IN2O6S2/c1-8(2)25-11(3-12(23)24-25)13-9-4-14(5-10(9)13,6-30-32(26,27)15(17,18)19)7-31-33(28,29)16(20,21)22/h3,8-10,13H,4-7H2,1-2H3/t9-,10+,13?.
What are the key properties of [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
[(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate has a molecular weight of 640.36 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 118161602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).