(2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid

C94H99F19O48S10 — CID 157477568

About (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid

(2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid (PubChem CID 157477568) has the molecular formula C94H99F19O48S10 and a molecular weight of 2678.41 g/mol. Its IUPAC name is (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 157477568
• Molecular Formula: C94H99F19O48S10
• Molecular Weight: 2678.41 g/mol
• Exact Mass: 2676.22
• IUPAC Name: (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid
• SMILES: CCOC(=O)OCC(F)(F)S(=O)(=O)O.CCSC(=O)OCC(F)(F)S(=O)(=O)O.COS(=O)(=O)C(F)(F)COC(=O)COc1ccccc1.COS(=O)(=O)C(F)(F)COC(=O)Cc1ccccc1.COS(=O)(=O)C(F)(F)COC(=O)c1ccc(-c2ccccc2)cc1.COS(=O)(=O)C(F)(F)COC(=O)c1ccc2ccccc2c1.COS(=O)(=O)C(F)(F)COC(=O)c1cccc(F)c1.COS(=O)(=O)C(F)(F)COC(=O)c1ccccc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)OC)cc1
• InChI: InChI=1S/C16H14F2O5S.C14H12F2O5S.C12H14F2O6S.C11H12F2O6S.C11H12F2O5S.C10H9F3O5S.C10H10F2O5S.C5H8F2O6S.C5H8F2O5S2/c1-22-24(20,21)16(17,18)11-23-15(19)14-9-7-13(8-10-14)12-5-3-2-4-6-12;1-20-22(18,19)14(15,16)9-21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;1-18-10-5-3-9(4-6-10)7-11(15)20-8-12(13,14)21(16,17)19-2;1-17-20(15,16)11(12,13)8-19-10(14)7-18-9-5-3-2-4-6-9;1-17-19(15,16)11(12,13)8-18-10(14)7-9-5-3-2-4-6-9;1-17-19(15,16)10(12,13)6-18-9(14)7-3-2-4-8(11)5-7;1-16-18(14,15)10(11,12)7-17-9(13)8-5-3-2-4-6-8;1-2-12-4(8)13-3-5(6,7)14(9,10)11;1-2-13-4(8)12-3-5(6,7)14(9,10)11/h2-10H,11H2,1H3;2-8H,9H2,1H3;3-6H,7-8H2,1-2H3;2-6H,7-8H2,1H3;2-6H,7-8H2,1H3;2-5H,6H2,1H3;2-6H,7H2,1H3;2*2-3H2,1H3,(H,9,10,11)
• InChIKey: BVTUSISBZJQXOG-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 676.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 47
• Rotatable Bonds: 49
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2678.41
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid (CID 157477568) is (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid is CCOC(=O)OCC(F)(F)S(=O)(=O)O.CCSC(=O)OCC(F)(F)S(=O)(=O)O.COS(=O)(=O)C(F)(F)COC(=O)COc1ccccc1.COS(=O)(=O)C(F)(F)COC(=O)Cc1ccccc1.COS(=O)(=O)C(F)(F)COC(=O)c1ccc(-c2ccccc2)cc1.COS(=O)(=O)C(F)(F)COC(=O)c1ccc2ccccc2c1.COS(=O)(=O)C(F)(F)COC(=O)c1cccc(F)c1.COS(=O)(=O)C(F)(F)COC(=O)c1ccccc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)OC)cc1.

What is the InChIKey of (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid?

The InChIKey is BVTUSISBZJQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O5S.C14H12F2O5S.C12H14F2O6S.C11H12F2O6S.C11H12F2O5S.C10H9F3O5S.C10H10F2O5S.C5H8F2O6S.C5H8F2O5S2/c1-22-24(20,21)16(17,18)11-23-15(19)14-9-7-13(8-10-14)12-5-3-2-4-6-12;1-20-22(18,19)14(15,16)9-21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;1-18-10-5-3-9(4-6-10)7-11(15)20-8-12(13,14)21(16,17)19-2;1-17-20(15,16)11(12,13)8-19-10(14)7-18-9-5-3-2-4-6-9;1-17-19(15,16)11(12,13)8-18-10(14)7-9-5-3-2-4-6-9;1-17-19(15,16)10(12,13)6-18-9(14)7-3-2-4-8(11)5-7;1-16-18(14,15)10(11,12)7-17-9(13)8-5-3-2-4-6-8;1-2-12-4(8)13-3-5(6,7)14(9,10)11;1-2-13-4(8)12-3-5(6,7)14(9,10)11/h2-10H,11H2,1H3;2-8H,9H2,1H3;3-6H,7-8H2,1-2H3;2-6H,7-8H2,1H3;2-6H,7-8H2,1H3;2-5H,6H2,1H3;2-6H,7H2,1H3;2*2-3H2,1H3,(H,9,10,11).

What are the key properties of (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid?

(2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid has a molecular weight of 2678.41 g/mol, XLogP of 14.47, 49 rotatable bonds, 2 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 157477568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).