ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate

C28H29F3O5S2 — CID 19694677

IUPACethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate
SMILESCCOC(=O)C1(c2ccc3cc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)cc3c2)C=CSC1
InChIInChI=1S/C28H29F3O5S2/c1-2-35-25(32)27(5-6-37-16-27)22-4-3-20-12-24(36-38(33,34)28(29,30)31)23(11-21(20)10-22)26-13-17-7-18(14-26)9-19(8-17)15-26/h3-6,10-12,17-19H,2,7-9,13-16H2,1H3
InChIKeyZCNYGRKGSFFSME-UHFFFAOYSA-N
MW566.66 g/mol
LogP6.60
Rot. Bonds6

About ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate

ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate (PubChem CID 19694677) has the molecular formula C28H29F3O5S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate
PubChem CID19694677
Molecular FormulaC28H29F3O5S2
Molecular Weight566.66 g/mol
Exact Mass566.14
IUPAC Nameethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate
SMILESCCOC(=O)C1(c2ccc3cc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)cc3c2)C=CSC1
InChIInChI=1S/C28H29F3O5S2/c1-2-35-25(32)27(5-6-37-16-27)22-4-3-20-12-24(36-38(33,34)28(29,30)31)23(11-21(20)10-22)26-13-17-7-18(14-26)9-19(8-17)15-26/h3-6,10-12,17-19H,2,7-9,13-16H2,1H3
InChIKeyZCNYGRKGSFFSME-UHFFFAOYSA-N
XLogP6.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate?
The IUPAC name of ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate (CID 19694677) is ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate.
What is the SMILES notation for ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate?
The canonical SMILES for ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate is CCOC(=O)C1(c2ccc3cc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)cc3c2)C=CSC1.
What is the InChIKey of ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate?
The InChIKey is ZCNYGRKGSFFSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O5S2/c1-2-35-25(32)27(5-6-37-16-27)22-4-3-20-12-24(36-38(33,34)28(29,30)31)23(11-21(20)10-22)26-13-17-7-18(14-26)9-19(8-17)15-26/h3-6,10-12,17-19H,2,7-9,13-16H2,1H3.
What are the key properties of ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate?
ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate is sourced from PubChem (CID 19694677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).