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

C32H32F2O6S — CID 59360533

IUPAC[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CCCCC2)cc1
InChIInChI=1S/C32H32F2O6S/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/h4-5,8-11,14-21,24H,1,3,6-7,12-13,22H2,2H3
InChIKeyNHELJYUTPPVDHL-UHFFFAOYSA-N
MW582.67 g/mol
LogP6.59
Rot. Bonds10

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

[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate (PubChem CID 59360533) has the molecular formula C32H32F2O6S and a molecular weight of 582.67 g/mol. Its IUPAC name is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
PubChem CID59360533
Molecular FormulaC32H32F2O6S
Molecular Weight582.67 g/mol
Exact Mass582.19
IUPAC Name[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CCCCC2)cc1
InChIInChI=1S/C32H32F2O6S/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/h4-5,8-11,14-21,24H,1,3,6-7,12-13,22H2,2H3
InChIKeyNHELJYUTPPVDHL-UHFFFAOYSA-N
XLogP6.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 56.59
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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Related Compounds

(4-cyclopentylphenyl) 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969874
(4-benzylphenyl) 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145987739
tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
CID 71602250
(4-propan-2-ylphenyl) 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145967956
[4-(trifluoromethyl)phenyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969990
Phenyl 2-(2-(difluoro(phenylsulfonyl)methyl)cyclohexyl)acetate
CID 163297691
[4-[3-(Trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 15044833
4-[4-[2-[1,1-Bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319146
[4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658335
16-[2,3-Difluorobiphenyl-4'-yl]oxyhexadecyl 2,2-bis(6-benzyloxyhexyl)acetate
CID 18920853
11-[2,3-Difluorobiphenyl-4'-yl]oxyundecyl 2,2-bis(6-benzyloxyhexyl)acetate
CID 18920866
6-[2,3-Difluorobiphenyl-4'-yl]oxyhexyl 2,2-bis(6-benzyloxyhexyl)acetate
CID 18920867

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate?
The IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate (CID 59360533) is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate?
The canonical SMILES for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate 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] cyclohexanecarboxylate?
The InChIKey is NHELJYUTPPVDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O6S/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/h4-5,8-11,14-21,24H,1,3,6-7,12-13,22H2,2H3.
What are the key properties of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate?
[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate has a molecular weight of 582.67 g/mol, XLogP of 6.59, 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] cyclohexanecarboxylate is sourced from PubChem (CID 59360533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).