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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate

C119H129F19O52S10-10 — CID 158070410

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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate (PubChem CID 158070410) has the molecular formula C119H129F19O52S10-10 and a molecular weight of 3072.92 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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate
• PubChem CID: 158070410
• Molecular Formula: C119H129F19O52S10-10
• Molecular Weight: 3072.92 g/mol
• Exact Mass: 3070.44
• 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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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)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(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1ccc(COC(=O)CS(=O)(=O)[O-])cc1.Cc1ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.Cc1cccc(COC(=O)CS(=O)(=O)[O-])c1.Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1ccccc1COC(=O)CS(=O)(=O)[O-].Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C16H20F2O7S.C16H18F2O7S.C15H17F3O7S.C12H15F3O4S.3C10H11F3O4S.3C10H12O5S/c2*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;1-7-2-4-8(5-3-7)17-9(10(11,12)13)6-18(14,15)16;1-7-3-2-4-8(5-7)17-9(10(11,12)13)6-18(14,15)16;1-7-4-2-3-5-8(7)17-9(10(11,12)13)6-18(14,15)16;1-8-2-4-9(5-3-8)6-15-10(11)7-16(12,13)14;1-8-3-2-4-9(5-8)6-15-10(11)7-16(12,13)14;1-8-4-2-3-5-9(8)6-15-10(11)7-16(12,13)14/h7-8,12H,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);3*2-5,9H,6H2,1H3,(H,14,15,16);3*2-5H,6-7H2,1H3,(H,12,13,14)/p-10/b;6-5+
• InChIKey: FLTGDCYVRQPLMA-DTJXNXRESA-D
• XLogP: 16.20
• TPSA: 845.62 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 47
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3072.92
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Sulfonic_acid_2', '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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate (CID 158070410) 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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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)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(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1ccc(COC(=O)CS(=O)(=O)[O-])cc1.Cc1ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.Cc1cccc(COC(=O)CS(=O)(=O)[O-])c1.Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1ccccc1COC(=O)CS(=O)(=O)[O-].Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F.

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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate?

The InChIKey is FLTGDCYVRQPLMA-DTJXNXRESA-D. The full InChI is InChI=1S/C16H20F2O7S.C16H18F2O7S.C15H17F3O7S.C12H15F3O4S.3C10H11F3O4S.3C10H12O5S/c2*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;1-7-2-4-8(5-3-7)17-9(10(11,12)13)6-18(14,15)16;1-7-3-2-4-8(5-7)17-9(10(11,12)13)6-18(14,15)16;1-7-4-2-3-5-8(7)17-9(10(11,12)13)6-18(14,15)16;1-8-2-4-9(5-3-8)6-15-10(11)7-16(12,13)14;1-8-3-2-4-9(5-8)6-15-10(11)7-16(12,13)14;1-8-4-2-3-5-9(8)6-15-10(11)7-16(12,13)14/h7-8,12H,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);3*2-5,9H,6H2,1H3,(H,14,15,16);3*2-5H,6-7H2,1H3,(H,12,13,14)/p-10/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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate has a molecular weight of 3072.92 g/mol, XLogP of 16.20, 47 rotatable bonds, 0 hydrogen bond donors, and 52 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;2-[(2-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonate;2-[(4-methylphenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-trimethylphenoxy)propane-1-sulfonate is sourced from PubChem (CID 158070410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).