[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

C64H61ClF4O12S2 — CID 158084730

About [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

[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 (PubChem CID 158084730) has the molecular formula C64H61ClF4O12S2 and a molecular weight of 1197.76 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 158084730
• Molecular Formula: C64H61ClF4O12S2
• Molecular Weight: 1197.76 g/mol
• Exact Mass: 1196.32
• IUPAC Name: [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
• SMILES: C=CC(=O)Cl.C=CC(=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
• InChI: InChI=1S/C32H30F2O6S.C29H28F2O5S.C3H3ClO/c1-2-29(35)40-27-17-15-26(16-18-27)32(24-9-5-3-6-10-24,25-11-7-4-8-12-25)41(37,38)31(33,34)21-39-30(36)28-20-22-13-14-23(28)19-22;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;1-2-3(4)5/h2-12,15-18,22-23,28H,1,13-14,19-21H2;1-10,13-16,20-21,26,32H,11-12,17-19H2;2H,1H2
• InChIKey: FNJJGQOUNZOWNR-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 184.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.76
LogP ≤ 5	12.67
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] 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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=CC(=O)Cl.C=CC(=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-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate;prop-2-enoyl chloride?

The InChIKey is FNJJGQOUNZOWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2O6S.C29H28F2O5S.C3H3ClO/c1-2-29(35)40-27-17-15-26(16-18-27)32(24-9-5-3-6-10-24,25-11-7-4-8-12-25)41(37,38)31(33,34)21-39-30(36)28-20-22-13-14-23(28)19-22;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;1-2-3(4)5/h2-12,15-18,22-23,28H,1,13-14,19-21H2;1-10,13-16,20-21,26,32H,11-12,17-19H2;2H,1H2.

What are the key properties of [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?

[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 has a molecular weight of 1197.76 g/mol, XLogP of 12.67, 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-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate;prop-2-enoyl chloride is sourced from PubChem (CID 158084730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).