methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate

C39H46F4O7S — CID 157394534

IUPACmethyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CF)(C1)CC(c1ccccc1)(C3)C2.COC(=O)C12CC3CC(COS(=O)(=O)C(F)(F)F)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C20H23F3O5S.C19H23FO2/c1-27-16(24)19-9-14-7-17(11-19,13-28-29(25,26)20(21,22)23)10-18(8-14,12-19)15-5-3-2-4-6-15;1-22-16(21)19-9-14-7-17(11-19,13-20)10-18(8-14,12-19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3;2-6,14H,7-13H2,1H3
InChIKeyBMKJCVGMUCXROC-UHFFFAOYSA-N
MW734.85 g/mol
LogP7.97
Rot. Bonds8

About methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate

methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate (PubChem CID 157394534) has the molecular formula C39H46F4O7S and a molecular weight of 734.85 g/mol. Its IUPAC name is methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate
PubChem CID157394534
Molecular FormulaC39H46F4O7S
Molecular Weight734.85 g/mol
Exact Mass734.29
IUPAC Namemethyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CF)(C1)CC(c1ccccc1)(C3)C2.COC(=O)C12CC3CC(COS(=O)(=O)C(F)(F)F)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C20H23F3O5S.C19H23FO2/c1-27-16(24)19-9-14-7-17(11-19,13-28-29(25,26)20(21,22)23)10-18(8-14,12-19)15-5-3-2-4-6-15;1-22-16(21)19-9-14-7-17(11-19,13-20)10-18(8-14,12-19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3;2-6,14H,7-13H2,1H3
InChIKeyBMKJCVGMUCXROC-UHFFFAOYSA-N
XLogP7.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate?
The IUPAC name of methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate (CID 157394534) is methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate?
The canonical SMILES for methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate is COC(=O)C12CC3CC(CF)(C1)CC(c1ccccc1)(C3)C2.COC(=O)C12CC3CC(COS(=O)(=O)C(F)(F)F)(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate?
The InChIKey is BMKJCVGMUCXROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O5S.C19H23FO2/c1-27-16(24)19-9-14-7-17(11-19,13-28-29(25,26)20(21,22)23)10-18(8-14,12-19)15-5-3-2-4-6-15;1-22-16(21)19-9-14-7-17(11-19,13-20)10-18(8-14,12-19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3;2-6,14H,7-13H2,1H3.
What are the key properties of methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate?
methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate has a molecular weight of 734.85 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate is sourced from PubChem (CID 157394534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).