1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate

C111H124F13O36S5-5 — CID 158800346

About 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate

1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate (PubChem CID 158800346) has the molecular formula C111H124F13O36S5-5 and a molecular weight of 2441.49 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate
• PubChem CID: 158800346
• Molecular Formula: C111H124F13O36S5-5
• Molecular Weight: 2441.49 g/mol
• Exact Mass: 2439.63
• IUPAC Name: 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate
• SMILES: CCC(C)(C)C(=O)Oc1cc2ccccc2cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)(C)C(=O)Oc1ccc2ccccc2c1C(=O)OC(C)C.CCC(C)(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)c1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1
• InChI: InChI=1S/C20H19F5O7S.C20H22F2O7S.C20H24O4.C19H22F2O5S.C17H22F2O8S.C15H20F2O5S/c1-4-18(2,3)17(27)31-14-10-12-8-6-5-7-11(12)9-13(14)15(26)32-16(19(21,22)23)20(24,25)33(28,29)30;1-5-19(3,4)18(24)29-16-9-8-13-10-15(7-6-14(13)11-16)17(23)28-12(2)20(21,22)30(25,26)27;1-6-20(4,5)19(22)24-16-12-11-14-9-7-8-10-15(14)17(16)18(21)23-13(2)3;1-5-18(3,4)16-9-8-13-10-15(7-6-14(13)11-16)17(22)26-12(2)19(20,21)27(23,24)25;1-5-16(3,4)15(21)27-13-8-6-12(7-9-13)25-10-14(20)26-11(2)17(18,19)28(22,23)24;1-5-14(3,4)12-8-6-11(7-9-12)13(18)22-10(2)15(16,17)23(19,20)21/h5-10,16H,4H2,1-3H3,(H,28,29,30);6-12H,5H2,1-4H3,(H,25,26,27);7-13H,6H2,1-5H3;6-12H,5H2,1-4H3,(H,23,24,25);6-9,11H,5,10H2,1-4H3,(H,22,23,24);6-10H,5H2,1-4H3,(H,19,20,21)/p-5
• InChIKey: ITKCNXGUAOGCJX-UHFFFAOYSA-I
• XLogP: 22.76
• TPSA: 558.23 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2441.49
LogP ≤ 5	22.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate?

The IUPAC name of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate (CID 158800346) is 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate.

What is the SMILES notation for 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate?

The canonical SMILES for 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate is CCC(C)(C)C(=O)Oc1cc2ccccc2cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)(C)C(=O)Oc1ccc2ccccc2c1C(=O)OC(C)C.CCC(C)(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)c1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1.

What is the InChIKey of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate?

The InChIKey is ITKCNXGUAOGCJX-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H19F5O7S.C20H22F2O7S.C20H24O4.C19H22F2O5S.C17H22F2O8S.C15H20F2O5S/c1-4-18(2,3)17(27)31-14-10-12-8-6-5-7-11(12)9-13(14)15(26)32-16(19(21,22)23)20(24,25)33(28,29)30;1-5-19(3,4)18(24)29-16-9-8-13-10-15(7-6-14(13)11-16)17(23)28-12(2)20(21,22)30(25,26)27;1-6-20(4,5)19(22)24-16-12-11-14-9-7-8-10-15(14)17(16)18(21)23-13(2)3;1-5-18(3,4)16-9-8-13-10-15(7-6-14(13)11-16)17(22)26-12(2)19(20,21)27(23,24)25;1-5-16(3,4)15(21)27-13-8-6-12(7-9-13)25-10-14(20)26-11(2)17(18,19)28(22,23)24;1-5-14(3,4)12-8-6-11(7-9-12)13(18)22-10(2)15(16,17)23(19,20)21/h5-10,16H,4H2,1-3H3,(H,28,29,30);6-12H,5H2,1-4H3,(H,25,26,27);7-13H,6H2,1-5H3;6-12H,5H2,1-4H3,(H,23,24,25);6-9,11H,5,10H2,1-4H3,(H,22,23,24);6-10H,5H2,1-4H3,(H,19,20,21)/p-5.

What are the key properties of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate?

1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate has a molecular weight of 2441.49 g/mol, XLogP of 22.76, 40 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylbutan-2-yl)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-[6-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonate;propan-2-yl 2-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 158800346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).