[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

C56H53ClF4O12S2 — CID 161318430

About [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

[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 (PubChem CID 161318430) has the molecular formula C56H53ClF4O12S2 and a molecular weight of 1093.61 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 161318430
• Molecular Formula: C56H53ClF4O12S2
• Molecular Weight: 1093.61 g/mol
• Exact Mass: 1092.26
• IUPAC Name: [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
• SMILES: C=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)CC)cc1.CCC(=O)OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
• InChI: InChI=1S/C28H26F2O6S.C24H22F2O5S.C4H5ClO/c1-4-25(31)35-19-27(29,30)37(33,34)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(18-16-23)36-26(32)20(2)3;1-2-22(28)31-17-23(25,26)32(29,30)24(18-9-5-3-6-10-18,19-11-7-4-8-12-19)20-13-15-21(27)16-14-20;1-3(2)4(5)6/h5-18H,2,4,19H2,1,3H3;3-16,27H,2,17H2,1H3;1H2,2H3
• InChIKey: VJUPRVGFHRBYIR-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 184.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.61
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)CC)cc1.CCC(=O)OCC(F)(F)S(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1.

What is the InChIKey of [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?

The InChIKey is VJUPRVGFHRBYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2O6S.C24H22F2O5S.C4H5ClO/c1-4-25(31)35-19-27(29,30)37(33,34)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(18-16-23)36-26(32)20(2)3;1-2-22(28)31-17-23(25,26)32(29,30)24(18-9-5-3-6-10-18,19-11-7-4-8-12-19)20-13-15-21(27)16-14-20;1-3(2)4(5)6/h5-18H,2,4,19H2,1,3H3;3-16,27H,2,17H2,1H3;1H2,2H3.

What are the key properties of [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?

[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 has a molecular weight of 1093.61 g/mol, XLogP of 11.39, 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] propanoate;[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 161318430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).