1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate

C134H157F21O53S8-8 — CID 158687298

About 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate

1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate (PubChem CID 158687298) has the molecular formula C134H157F21O53S8-8 and a molecular weight of 3271.17 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate
• PubChem CID: 158687298
• Molecular Formula: C134H157F21O53S8-8
• Molecular Weight: 3271.17 g/mol
• Exact Mass: 3268.71
• IUPAC Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate
• SMILES: Cc1cc(C)c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)CCCCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1
• InChI: InChI=1S/2C20H25F3O7S.C18H24F2O7S.C17H21F3O7S.C16H20F2O7S.C16H18F2O7S.C15H17F3O7S.C12H15F3O4S/c1-11-8-12(2)17(13(3)9-11)30-19(25)15-6-4-14(5-7-15)18(24)29-16(20(21,22)23)10-31(26,27)28;1-11-8-12(2)17(13(3)9-11)30-19(25)15-7-5-4-6-14(15)18(24)29-16(20(21,22)23)10-31(26,27)28;1-11-9-12(2)17(13(3)10-11)27-16(22)8-6-5-7-15(21)26-14(4)18(19,20)28(23,24)25;1-10-7-11(2)16(12(3)8-10)27-15(22)6-4-5-14(21)26-13(17(18,19)20)9-28(23,24)25;2*1-9-7-10(2)15(11(3)8-9)25-14(20)6-5-13(19)24-12(4)16(17,18)26(21,22)23;1-8-4-9(2)14(10(3)5-8)25-13(20)6-12(19)24-11(15(16,17)18)7-26(21,22)23;1-7-4-8(2)11(9(3)5-7)19-10(12(13,14)15)6-20(16,17)18/h2*8-9,14-16H,4-7,10H2,1-3H3,(H,26,27,28);9-10,14H,5-8H2,1-4H3,(H,23,24,25);7-8,13H,4-6,9H2,1-3H3,(H,23,24,25);7-8,12H,5-6H2,1-4H3,(H,21,22,23);5-8,12H,1-4H3,(H,21,22,23);4-5,11H,6-7H2,1-3H3,(H,21,22,23);4-5,10H,6H2,1-3H3,(H,16,17,18)/p-8/b;;;;;6-5+
• InChIKey: IFXADPSLODXCOI-IPXRSZIWSA-F
• XLogP: 21.44
• TPSA: 835.03 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 52
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3271.17
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate (CID 158687298) is 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate is Cc1cc(C)c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)CCCCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.

What is the InChIKey of 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate?

The InChIKey is IFXADPSLODXCOI-IPXRSZIWSA-F. The full InChI is InChI=1S/2C20H25F3O7S.C18H24F2O7S.C17H21F3O7S.C16H20F2O7S.C16H18F2O7S.C15H17F3O7S.C12H15F3O4S/c1-11-8-12(2)17(13(3)9-11)30-19(25)15-6-4-14(5-7-15)18(24)29-16(20(21,22)23)10-31(26,27)28;1-11-8-12(2)17(13(3)9-11)30-19(25)15-7-5-4-6-14(15)18(24)29-16(20(21,22)23)10-31(26,27)28;1-11-9-12(2)17(13(3)10-11)27-16(22)8-6-5-7-15(21)26-14(4)18(19,20)28(23,24)25;1-10-7-11(2)16(12(3)8-10)27-15(22)6-4-5-14(21)26-13(17(18,19)20)9-28(23,24)25;2*1-9-7-10(2)15(11(3)8-9)25-14(20)6-5-13(19)24-12(4)16(17,18)26(21,22)23;1-8-4-9(2)14(10(3)5-8)25-13(20)6-12(19)24-11(15(16,17)18)7-26(21,22)23;1-7-4-8(2)11(9(3)5-7)19-10(12(13,14)15)6-20(16,17)18/h2*8-9,14-16H,4-7,10H2,1-3H3,(H,26,27,28);9-10,14H,5-8H2,1-4H3,(H,23,24,25);7-8,13H,4-6,9H2,1-3H3,(H,23,24,25);7-8,12H,5-6H2,1-4H3,(H,21,22,23);5-8,12H,1-4H3,(H,21,22,23);4-5,11H,6-7H2,1-3H3,(H,21,22,23);4-5,10H,6H2,1-3H3,(H,16,17,18)/p-8/b;;;;;6-5+;;.

What are the key properties of 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate?

1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate has a molecular weight of 3271.17 g/mol, XLogP of 21.44, 52 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-oxo-4-(2,4,6-trimethylphenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-trimethylphenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-trimethylphenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate is sourced from PubChem (CID 158687298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).