[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate

C33H32F2O6S — CID 59360512

IUPAC[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C33H32F2O6S/c1-22(2)30(36)41-28-17-15-27(16-18-28)33(25-9-5-3-6-10-25,26-11-7-4-8-12-26)42(38,39)32(34,35)21-40-31(37)29-20-23-13-14-24(29)19-23/h3-12,15-18,23-24,29H,1,13-14,19-21H2,2H3
InChIKeyFIVFNCBXYWJELY-UHFFFAOYSA-N
MW594.68 g/mol
LogP6.45
Rot. Bonds10

About [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate

[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59360512) has the molecular formula C33H32F2O6S and a molecular weight of 594.68 g/mol. Its IUPAC name is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59360512
Molecular FormulaC33H32F2O6S
Molecular Weight594.68 g/mol
Exact Mass594.19
IUPAC Name[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C33H32F2O6S/c1-22(2)30(36)41-28-17-15-27(16-18-28)33(25-9-5-3-6-10-25,26-11-7-4-8-12-26)42(38,39)32(34,35)21-40-31(37)29-20-23-13-14-24(29)19-23/h3-12,15-18,23-24,29H,1,13-14,19-21H2,2H3
InChIKeyFIVFNCBXYWJELY-UHFFFAOYSA-N
XLogP6.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 59360512) is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate is C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FIVFNCBXYWJELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2O6S/c1-22(2)30(36)41-28-17-15-27(16-18-28)33(25-9-5-3-6-10-25,26-11-7-4-8-12-26)42(38,39)32(34,35)21-40-31(37)29-20-23-13-14-24(29)19-23/h3-12,15-18,23-24,29H,1,13-14,19-21H2,2H3.
What are the key properties of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 594.68 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59360512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).