[2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate

C26H25F2NO6S — CID 170691297

IUPAC[2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)Oc1ccc(C(C#N)COC(=O)c3c(F)cccc3F)cc1)C(=O)C2
InChIInChI=1S/C26H25F2NO6S/c1-25(2)18-10-11-26(25,22(30)12-18)15-36(32,33)35-19-8-6-16(7-9-19)17(13-29)14-34-24(31)23-20(27)4-3-5-21(23)28/h3-9,17-18H,10-12,14-15H2,1-2H3
InChIKeyYPOGPWSXXSFPSJ-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.53
Rot. Bonds8

About [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate

[2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate (PubChem CID 170691297) has the molecular formula C26H25F2NO6S and a molecular weight of 517.55 g/mol. Its IUPAC name is [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate
PubChem CID170691297
Molecular FormulaC26H25F2NO6S
Molecular Weight517.55 g/mol
Exact Mass517.14
IUPAC Name[2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)Oc1ccc(C(C#N)COC(=O)c3c(F)cccc3F)cc1)C(=O)C2
InChIInChI=1S/C26H25F2NO6S/c1-25(2)18-10-11-26(25,22(30)12-18)15-36(32,33)35-19-8-6-16(7-9-19)17(13-29)14-34-24(31)23-20(27)4-3-5-21(23)28/h3-9,17-18H,10-12,14-15H2,1-2H3
InChIKeyYPOGPWSXXSFPSJ-UHFFFAOYSA-N
XLogP4.53
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate (CID 170691297) is [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate is CC1(C)C2CCC1(CS(=O)(=O)Oc1ccc(C(C#N)COC(=O)c3c(F)cccc3F)cc1)C(=O)C2.
What is the InChIKey of [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate?
The InChIKey is YPOGPWSXXSFPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO6S/c1-25(2)18-10-11-26(25,22(30)12-18)15-36(32,33)35-19-8-6-16(7-9-19)17(13-29)14-34-24(31)23-20(27)4-3-5-21(23)28/h3-9,17-18H,10-12,14-15H2,1-2H3.
What are the key properties of [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate?
[2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate has a molecular weight of 517.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 170691297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).