[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate

C29H28F2O5S — CID 59360504

IUPAC[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CC2CCC1C2
InChIInChI=1S/C29H28F2O5S/c30-28(31,19-36-27(33)26-18-20-11-12-21(26)17-20)37(34,35)29(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-25(32)16-14-24/h1-10,13-16,20-21,26,32H,11-12,17-19H2
InChIKeyQEFDMHUYLKXLKD-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.67
Rot. Bonds8

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

[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59360504) has the molecular formula C29H28F2O5S and a molecular weight of 526.60 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59360504
Molecular FormulaC29H28F2O5S
Molecular Weight526.60 g/mol
Exact Mass526.16
IUPAC Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CC2CCC1C2
InChIInChI=1S/C29H28F2O5S/c30-28(31,19-36-27(33)26-18-20-11-12-21(26)17-20)37(34,35)29(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-25(32)16-14-24/h1-10,13-16,20-21,26,32H,11-12,17-19H2
InChIKeyQEFDMHUYLKXLKD-UHFFFAOYSA-N
XLogP5.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 59360504) is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CC2CCC1C2.
What is the InChIKey of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QEFDMHUYLKXLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2O5S/c30-28(31,19-36-27(33)26-18-20-11-12-21(26)17-20)37(34,35)29(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-25(32)16-14-24/h1-10,13-16,20-21,26,32H,11-12,17-19H2.
What are the key properties of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate?
[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59360504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).