[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate

C32H32F2O5S — CID 59360519

IUPAC[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H32F2O5S/c33-31(34,21-39-29(36)30-18-22-15-23(19-30)17-24(16-22)20-30)40(37,38)32(25-7-3-1-4-8-25,26-9-5-2-6-10-26)27-11-13-28(35)14-12-27/h1-14,22-24,35H,15-21H2
InChIKeyXBKXTRKSMCWNPI-UHFFFAOYSA-N
MW566.67 g/mol
LogP6.45
Rot. Bonds8

About [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate

[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate (PubChem CID 59360519) has the molecular formula C32H32F2O5S and a molecular weight of 566.67 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
PubChem CID59360519
Molecular FormulaC32H32F2O5S
Molecular Weight566.67 g/mol
Exact Mass566.19
IUPAC Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H32F2O5S/c33-31(34,21-39-29(36)30-18-22-15-23(19-30)17-24(16-22)20-30)40(37,38)32(25-7-3-1-4-8-25,26-9-5-2-6-10-26)27-11-13-28(35)14-12-27/h1-14,22-24,35H,15-21H2
InChIKeyXBKXTRKSMCWNPI-UHFFFAOYSA-N
XLogP6.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 56.45
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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Related Compounds

[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 59360504
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate
CID 59360511
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
CID 59360514
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] benzoate
CID 59360521
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360525
[3-(4-Hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59602111
[3-(4-Hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59602112
4-[4-[(2-Ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 87066017
Adamantane-1-carboxylic acid-2,2-difluoro-2-sulfo-ethyl ester diphenyl-4-hydroxyphenylsulfonium salt
CID 87529619
1,1-Difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88971573
2,2,2-Trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
CID 122594488
Ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate
CID 139648693

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
The IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate (CID 59360519) is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
The canonical SMILES for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate is O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
The InChIKey is XBKXTRKSMCWNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O5S/c33-31(34,21-39-29(36)30-18-22-15-23(19-30)17-24(16-22)20-30)40(37,38)32(25-7-3-1-4-8-25,26-9-5-2-6-10-26)27-11-13-28(35)14-12-27/h1-14,22-24,35H,15-21H2.
What are the key properties of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate has a molecular weight of 566.67 g/mol, XLogP of 6.45, 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] adamantane-1-carboxylate is sourced from PubChem (CID 59360519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).