[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate

C28H28F2O5S — CID 59360514

IUPAC[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1
InChIInChI=1S/C28H28F2O5S/c29-27(30,20-35-26(32)21-10-4-1-5-11-21)36(33,34)28(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-25(31)19-17-24/h2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2
InChIKeyMBONNMIWFCIDGV-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.82
Rot. Bonds8

About [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate

[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate (PubChem CID 59360514) has the molecular formula C28H28F2O5S and a molecular weight of 514.59 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
PubChem CID59360514
Molecular FormulaC28H28F2O5S
Molecular Weight514.59 g/mol
Exact Mass514.16
IUPAC Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1
InChIInChI=1S/C28H28F2O5S/c29-27(30,20-35-26(32)21-10-4-1-5-11-21)36(33,34)28(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-25(31)19-17-24/h2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2
InChIKeyMBONNMIWFCIDGV-UHFFFAOYSA-N
XLogP5.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.82
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] cyclohexanecarboxylate?
The IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate (CID 59360514) is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate?
The canonical SMILES for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate is O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1.
What is the InChIKey of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate?
The InChIKey is MBONNMIWFCIDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O5S/c29-27(30,20-35-26(32)21-10-4-1-5-11-21)36(33,34)28(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-25(31)19-17-24/h2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2.
What are the key properties of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate?
[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate has a molecular weight of 514.59 g/mol, XLogP of 5.82, 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] cyclohexanecarboxylate is sourced from PubChem (CID 59360514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).