[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate

C32H26F2O6S — CID 59360510

IUPAC[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H26F2O6S/c1-23(2)29(35)40-28-20-18-27(19-21-28)32(25-14-8-4-9-15-25,26-16-10-5-11-17-26)41(37,38)31(33,34)22-39-30(36)24-12-6-3-7-13-24/h3-21H,1,22H2,2H3
InChIKeyCXGYTHVONGMPAK-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.32
Rot. Bonds10

About [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate

[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate (PubChem CID 59360510) has the molecular formula C32H26F2O6S and a molecular weight of 576.62 g/mol. Its IUPAC name is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate.

Molecular Properties

Compound Name[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate
PubChem CID59360510
Molecular FormulaC32H26F2O6S
Molecular Weight576.62 g/mol
Exact Mass576.14
IUPAC Name[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H26F2O6S/c1-23(2)29(35)40-28-20-18-27(19-21-28)32(25-14-8-4-9-15-25,26-16-10-5-11-17-26)41(37,38)31(33,34)22-39-30(36)24-12-6-3-7-13-24/h3-21H,1,22H2,2H3
InChIKeyCXGYTHVONGMPAK-UHFFFAOYSA-N
XLogP6.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.32
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'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate?
The IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate (CID 59360510) is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate.
What is the SMILES notation for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate?
The canonical SMILES for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate is C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate?
The InChIKey is CXGYTHVONGMPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2O6S/c1-23(2)29(35)40-28-20-18-27(19-21-28)32(25-14-8-4-9-15-25,26-16-10-5-11-17-26)41(37,38)31(33,34)22-39-30(36)24-12-6-3-7-13-24/h3-21H,1,22H2,2H3.
What are the key properties of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate?
[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate has a molecular weight of 576.62 g/mol, XLogP of 6.32, 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] benzoate is sourced from PubChem (CID 59360510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).