[(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C39H47F3N2O9S2 — CID 87412783

IUPAC[(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESC/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H47F3N2O9S2/c1-25(43-53-55(48,49)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)50-19-6-20-51-31-13-9-27(10-14-31)32(44-52-54(47)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3/h7-14,28-29H,6,15-24H2,1-5H3/b43-25+,44-32+
InChIKeyJWCYGZFISUYBBJ-HDEWIBBKSA-N
MW808.94 g/mol
LogP7.69
Rot. Bonds16

About [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 87412783) has the molecular formula C39H47F3N2O9S2 and a molecular weight of 808.94 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID87412783
Molecular FormulaC39H47F3N2O9S2
Molecular Weight808.94 g/mol
Exact Mass808.27
IUPAC Name[(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESC/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H47F3N2O9S2/c1-25(43-53-55(48,49)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)50-19-6-20-51-31-13-9-27(10-14-31)32(44-52-54(47)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3/h7-14,28-29H,6,15-24H2,1-5H3/b43-25+,44-32+
InChIKeyJWCYGZFISUYBBJ-HDEWIBBKSA-N
XLogP7.69
TPSA146.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 87412783) is [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is JWCYGZFISUYBBJ-HDEWIBBKSA-N. The full InChI is InChI=1S/C39H47F3N2O9S2/c1-25(43-53-55(48,49)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)50-19-6-20-51-31-13-9-27(10-14-31)32(44-52-54(47)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3/h7-14,28-29H,6,15-24H2,1-5H3/b43-25+,44-32+.
What are the key properties of [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 808.94 g/mol, XLogP of 7.69, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 87412783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).