[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride

C64H65ClF4O12S2 — CID 158738093

IUPAC[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CCCCC2)cc1.O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1
InChIInChI=1S/C32H32F2O6S.C28H28F2O5S.C4H5ClO/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;29-27(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;1-3(2)4(5)6/h4-5,8-11,14-21,24H,1,3,6-7,12-13,22H2,2H3;2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2;1H2,2H3
InChIKeyILXYZOHYIBQFKM-UHFFFAOYSA-N
MW1201.79 g/mol
LogP13.73
Rot. Bonds19

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

[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride (PubChem CID 158738093) has the molecular formula C64H65ClF4O12S2 and a molecular weight of 1201.79 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride
PubChem CID158738093
Molecular FormulaC64H65ClF4O12S2
Molecular Weight1201.79 g/mol
Exact Mass1200.35
IUPAC Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CCCCC2)cc1.O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CCCCC1
InChIInChI=1S/C32H32F2O6S.C28H28F2O5S.C4H5ClO/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;29-27(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;1-3(2)4(5)6/h4-5,8-11,14-21,24H,1,3,6-7,12-13,22H2,2H3;2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2;1H2,2H3
InChIKeyILXYZOHYIBQFKM-UHFFFAOYSA-N
XLogP13.73
TPSA184.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.79
LogP ≤ 513.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate
CID 59360510
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360525
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
CID 59360533
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 123694422
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
CID 157146303
Sodium;2-benzoyloxy-1,1-difluoroethanesulfonate;tert-butyl 2-(4-benzhydrylphenoxy)acetate;[2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylmethyl]sulfonylethyl] benzoate
CID 157443554
Ethane;4-(4-hydroxyphenyl)phenol;2-(trifluoromethyl)prop-2-enoyl chloride;[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(trifluoromethyl)prop-2-enoate
CID 157606258
4-Butan-2-ylphenol;2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 157773321
1-Butan-2-yl-4-chlorobenzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;(4-butan-2-ylphenyl) acetate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;triphenylsulfanium
CID 157787290
4-Butan-2-ylphenol;2-[6-(4-butan-2-ylphenoxy)hexoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157932562
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] benzoate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate;2-methylprop-2-enoyl chloride
CID 158001936
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate;prop-2-enoyl chloride
CID 158084730

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride?
The IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride (CID 158738093) is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride.
What is the SMILES notation for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride?
The canonical SMILES for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride is C=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CCCCC2)cc1.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;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride?
The InChIKey is ILXYZOHYIBQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O6S.C28H28F2O5S.C4H5ClO/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;29-27(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;1-3(2)4(5)6/h4-5,8-11,14-21,24H,1,3,6-7,12-13,22H2,2H3;2-3,6-9,12-19,21,31H,1,4-5,10-11,20H2;1H2,2H3.
What are the key properties of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride?
[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride has a molecular weight of 1201.79 g/mol, XLogP of 13.73, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 158738093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).