[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride

C66H65ClF4O12S2 — CID 161282516

IUPAC[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;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)C2CC3CCC2C3)cc1.O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CC2CCC1C2
InChIInChI=1S/C33H32F2O6S.C29H28F2O5S.C4H5ClO/c1-22(2)30(36)41-28-17-15-27(16-18-28)33(25-9-5-3-6-10-25,26-11-7-4-8-12-26)42(38,39)32(34,35)21-40-31(37)29-20-23-13-14-24(29)19-23;30-28(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;1-3(2)4(5)6/h3-12,15-18,23-24,29H,1,13-14,19-21H2,2H3;1-10,13-16,20-21,26,32H,11-12,17-19H2;1H2,2H3
InChIKeyVFGWVRMIQSQWRL-UHFFFAOYSA-N
MW1225.81 g/mol
LogP13.45
Rot. Bonds19

About [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride

[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride (PubChem CID 161282516) has the molecular formula C66H65ClF4O12S2 and a molecular weight of 1225.81 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride
PubChem CID161282516
Molecular FormulaC66H65ClF4O12S2
Molecular Weight1225.81 g/mol
Exact Mass1224.35
IUPAC Name[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;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)C2CC3CCC2C3)cc1.O=C(OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C1CC2CCC1C2
InChIInChI=1S/C33H32F2O6S.C29H28F2O5S.C4H5ClO/c1-22(2)30(36)41-28-17-15-27(16-18-28)33(25-9-5-3-6-10-25,26-11-7-4-8-12-26)42(38,39)32(34,35)21-40-31(37)29-20-23-13-14-24(29)19-23;30-28(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;1-3(2)4(5)6/h3-12,15-18,23-24,29H,1,13-14,19-21H2,2H3;1-10,13-16,20-21,26,32H,11-12,17-19H2;1H2,2H3
InChIKeyVFGWVRMIQSQWRL-UHFFFAOYSA-N
XLogP13.45
TPSA184.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.81
LogP ≤ 513.45
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'}

Analyze [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 59360512
[2-[Diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 59360517
[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
[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
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate;2-methylprop-2-enoyl chloride
CID 160038391
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;(2,2-difluoro-2-methylsulfonylethyl) bicyclo[2.2.1]heptane-2-carboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
CID 160528775
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] propanoate;[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride
CID 161318430
1-Chloro-2-methylpropan-1-ol;[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 161908582
Decanedioyl dichloride;ethane;4-[(4-hydroxyphenyl)-(25-pentadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.017,22.021,32.023,31.024,28.030,35.036,40]tetraconta-1,3(8),9(26),10(15),16,23,27,29(40),30-nonaenyl)methyl]phenol;methane;methoxyethane;tris([4-[(4-methoxyphenyl)-(25-pentadecacyclo[27.10.1.02,27.03,8.04,39.07,11.09,26.010,15.014,18.017,22.021,32.023,31.024,28.030,35.036,40]tetraconta-1,3(8),9(26),10(15),16,23,27,29(40),30-nonaenyl)methyl]phenyl] acetate);propane-2,2-disulfonic acid;propane-2,2-disulfonyl chloride
CID 160283680

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride?
The IUPAC name of [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride (CID 161282516) is [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride.
What is the SMILES notation for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride?
The canonical SMILES for [2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;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)C2CC3CCC2C3)cc1.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;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride?
The InChIKey is VFGWVRMIQSQWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2O6S.C29H28F2O5S.C4H5ClO/c1-22(2)30(36)41-28-17-15-27(16-18-28)33(25-9-5-3-6-10-25,26-11-7-4-8-12-26)42(38,39)32(34,35)21-40-31(37)29-20-23-13-14-24(29)19-23;30-28(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;1-3(2)4(5)6/h3-12,15-18,23-24,29H,1,13-14,19-21H2,2H3;1-10,13-16,20-21,26,32H,11-12,17-19H2;1H2,2H3.
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-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride?
[2,2-difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride has a molecular weight of 1225.81 g/mol, XLogP of 13.45, 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] bicyclo[2.2.1]heptane-2-carboxylate;[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] bicyclo[2.2.1]heptane-2-carboxylate;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 161282516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).