diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate

C18H12F6O10S4 — CID 132516731

IUPACdiethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)c1sc2cc3c(OS(=O)(=O)C(F)(F)F)c(C(=O)OCC)sc3cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H12F6O10S4/c1-3-31-15(25)13-11(33-37(27,28)17(19,20)21)7-5-10-8(6-9(7)35-13)12(14(36-10)16(26)32-4-2)34-38(29,30)18(22,23)24/h5-6H,3-4H2,1-2H3
InChIKeyPTZRFZKHERRUNC-UHFFFAOYSA-N
MW630.54 g/mol
LogP4.93
Rot. Bonds8

About diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate

diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate (PubChem CID 132516731) has the molecular formula C18H12F6O10S4 and a molecular weight of 630.54 g/mol. Its IUPAC name is diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
PubChem CID132516731
Molecular FormulaC18H12F6O10S4
Molecular Weight630.54 g/mol
Exact Mass629.92
IUPAC Namediethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)c1sc2cc3c(OS(=O)(=O)C(F)(F)F)c(C(=O)OCC)sc3cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H12F6O10S4/c1-3-31-15(25)13-11(33-37(27,28)17(19,20)21)7-5-10-8(6-9(7)35-13)12(14(36-10)16(26)32-4-2)34-38(29,30)18(22,23)24/h5-6H,3-4H2,1-2H3
InChIKeyPTZRFZKHERRUNC-UHFFFAOYSA-N
XLogP4.93
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389
ethyl 7-(trifluoromethylsulfonyloxy)-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 134202450
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
CID 153359412
ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 86621576
ethyl 4-methyl-2-[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]-1,3-thiazole-5-carboxylate
CID 87319654
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 11317157
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
CID 142739792

Frequently Asked Questions

What is the IUPAC name of diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The IUPAC name of diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate (CID 132516731) is diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate is CCOC(=O)c1sc2cc3c(OS(=O)(=O)C(F)(F)F)c(C(=O)OCC)sc3cc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The InChIKey is PTZRFZKHERRUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6O10S4/c1-3-31-15(25)13-11(33-37(27,28)17(19,20)21)7-5-10-8(6-9(7)35-13)12(14(36-10)16(26)32-4-2)34-38(29,30)18(22,23)24/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate has a molecular weight of 630.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate is sourced from PubChem (CID 132516731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).