ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate

C20H21F3O5S — CID 90315763

IUPACethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C20H21F3O5S/c1-2-27-19(24)14-5-3-13(4-6-14)15-7-8-17-12-18(10-9-16(17)11-15)28-29(25,26)20(21,22)23/h7-14H,2-6H2,1H3
InChIKeyMLNGHBZSFADOGK-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.91
Rot. Bonds5

About ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate

ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 90315763) has the molecular formula C20H21F3O5S and a molecular weight of 430.44 g/mol. Its IUPAC name is ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate
PubChem CID90315763
Molecular FormulaC20H21F3O5S
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Nameethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C20H21F3O5S/c1-2-27-19(24)14-5-3-13(4-6-14)15-7-8-17-12-18(10-9-16(17)11-15)28-29(25,26)20(21,22)23/h7-14H,2-6H2,1H3
InChIKeyMLNGHBZSFADOGK-UHFFFAOYSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.91
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 ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate (CID 90315763) is ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1.
What is the InChIKey of ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate?
The InChIKey is MLNGHBZSFADOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O5S/c1-2-27-19(24)14-5-3-13(4-6-14)15-7-8-17-12-18(10-9-16(17)11-15)28-29(25,26)20(21,22)23/h7-14H,2-6H2,1H3.
What are the key properties of ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate?
ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90315763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).