tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

C23H22F3NO8S2 — CID 86668002

IUPACtert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3c(OS(=O)(=O)C(F)(F)F)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIInChI=1S/C23H22F3NO8S2/c1-22(2,3)34-21(28)27-10-9-18-17(13-27)16-11-15(36(29,30)14-7-5-4-6-8-14)12-19(20(16)33-18)35-37(31,32)23(24,25)26/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyZZGQPIWZVSYNDN-UHFFFAOYSA-N
MW561.56 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (PubChem CID 86668002) has the molecular formula C23H22F3NO8S2 and a molecular weight of 561.56 g/mol. Its IUPAC name is tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
PubChem CID86668002
Molecular FormulaC23H22F3NO8S2
Molecular Weight561.56 g/mol
Exact Mass561.07
IUPAC Nametert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3c(OS(=O)(=O)C(F)(F)F)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIInChI=1S/C23H22F3NO8S2/c1-22(2,3)34-21(28)27-10-9-18-17(13-27)16-11-15(36(29,30)14-7-5-4-6-8-14)12-19(20(16)33-18)35-37(31,32)23(24,25)26/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyZZGQPIWZVSYNDN-UHFFFAOYSA-N
XLogP4.79
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid
CID 88762218
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145004659
tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 163411878
tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate
CID 140652369
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 7-[2-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86721534
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 159836864
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (CID 86668002) is tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2oc3c(OS(=O)(=O)C(F)(F)F)cc(S(=O)(=O)c4ccccc4)cc3c2C1.
What is the InChIKey of tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The InChIKey is ZZGQPIWZVSYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO8S2/c1-22(2,3)34-21(28)27-10-9-18-17(13-27)16-11-15(36(29,30)14-7-5-4-6-8-14)12-19(20(16)33-18)35-37(31,32)23(24,25)26/h4-8,11-12H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate has a molecular weight of 561.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86668002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).