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

C68H65F4NaO15S2 — CID 157443554

About 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

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 (PubChem CID 157443554) has the molecular formula C68H65F4NaO15S2 and a molecular weight of 1285.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157443554
• Molecular Formula: C68H65F4NaO15S2
• Molecular Weight: 1285.37 g/mol
• Exact Mass: 1284.36
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2ccccc2)cc1.CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.[Na+]
• InChI: InChI=1S/C34H32F2O7S.C25H26O3.C9H8F2O5S.Na/c1-32(2,3)43-30(37)23-41-29-21-19-28(20-22-29)34(26-15-9-5-10-16-26,27-17-11-6-12-18-27)44(39,40)33(35,36)24-42-31(38)25-13-7-4-8-14-25;1-25(2,3)28-23(26)18-27-22-16-14-21(15-17-22)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;/h4-22H,23-24H2,1-3H3;4-17,24H,18H2,1-3H3;1-5H,6H2,(H,13,14,15);/q;;;+1/p-1
• InChIKey: BRYOIRCTQZWIKZ-UHFFFAOYSA-M
• XLogP: 10.14
• TPSA: 215.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.37
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2ccccc2)cc1.CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.[Na+].

What is the InChIKey of 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?

The InChIKey is BRYOIRCTQZWIKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32F2O7S.C25H26O3.C9H8F2O5S.Na/c1-32(2,3)43-30(37)23-41-29-21-19-28(20-22-29)34(26-15-9-5-10-16-26,27-17-11-6-12-18-27)44(39,40)33(35,36)24-42-31(38)25-13-7-4-8-14-25;1-25(2,3)28-23(26)18-27-22-16-14-21(15-17-22)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;/h4-22H,23-24H2,1-3H3;4-17,24H,18H2,1-3H3;1-5H,6H2,(H,13,14,15);/q;;;+1/p-1.

What are the key properties of 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?

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 has a molecular weight of 1285.37 g/mol, XLogP of 10.14, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157443554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).