methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C22H27F3O5S — CID 163262972

IUPACmethyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(C1CCCC(C)(C)C1)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H27F3O5S/c1-21(2)11-5-7-16(13-21)17-8-4-6-14-12-15(20(26)29-3)9-10-18(14)19(17)30-31(27,28)22(23,24)25/h9-10,12,16H,4-8,11,13H2,1-3H3
InChIKeyDCVKBMMRBMZJGY-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.60
Rot. Bonds4

About methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262972) has the molecular formula C22H27F3O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262972
Molecular FormulaC22H27F3O5S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Namemethyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(C1CCCC(C)(C)C1)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H27F3O5S/c1-21(2)11-5-7-16(13-21)17-8-4-6-14-12-15(20(26)29-3)9-10-18(14)19(17)30-31(27,28)22(23,24)25/h9-10,12,16H,4-8,11,13H2,1-3H3
InChIKeyDCVKBMMRBMZJGY-UHFFFAOYSA-N
XLogP5.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.60
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 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262972) is methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(C1CCCC(C)(C)C1)=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is DCVKBMMRBMZJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O5S/c1-21(2)11-5-7-16(13-21)17-8-4-6-14-12-15(20(26)29-3)9-10-18(14)19(17)30-31(27,28)22(23,24)25/h9-10,12,16H,4-8,11,13H2,1-3H3.
What are the key properties of methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).