methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate

C21H27F3O5S — CID 118275387

IUPACmethyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate
SMILESCOC(=O)CC1CCC2(CC1)CCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H27F3O5S/c1-28-19(25)14-15-6-10-20(11-7-15)12-8-17(9-13-20)16-2-4-18(5-3-16)29-30(26,27)21(22,23)24/h2-5,15,17H,6-14H2,1H3
InChIKeyHRMYHDSDDWDPGQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.31
Rot. Bonds5

About methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate

methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate (PubChem CID 118275387) has the molecular formula C21H27F3O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate
PubChem CID118275387
Molecular FormulaC21H27F3O5S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Namemethyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate
SMILESCOC(=O)CC1CCC2(CC1)CCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H27F3O5S/c1-28-19(25)14-15-6-10-20(11-7-15)12-8-17(9-13-20)16-2-4-18(5-3-16)29-30(26,27)21(22,23)24/h2-5,15,17H,6-14H2,1H3
InChIKeyHRMYHDSDDWDPGQ-UHFFFAOYSA-N
XLogP5.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.31
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 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate?
The IUPAC name of methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate (CID 118275387) is methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate.
What is the SMILES notation for methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate?
The canonical SMILES for methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate is COC(=O)CC1CCC2(CC1)CCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2.
What is the InChIKey of methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate?
The InChIKey is HRMYHDSDDWDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O5S/c1-28-19(25)14-15-6-10-20(11-7-15)12-8-17(9-13-20)16-2-4-18(5-3-16)29-30(26,27)21(22,23)24/h2-5,15,17H,6-14H2,1H3.
What are the key properties of methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate?
methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate has a molecular weight of 448.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(trifluoromethylsulfonyloxy)phenyl]spiro[5.5]undecan-9-yl]acetate is sourced from PubChem (CID 118275387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).