1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate

C111H127F6O49S9-9 — CID 157325896

About 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate

1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate (PubChem CID 157325896) has the molecular formula C111H127F6O49S9-9 and a molecular weight of 2647.78 g/mol. Its IUPAC name is 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate
• PubChem CID: 157325896
• Molecular Formula: C111H127F6O49S9-9
• Molecular Weight: 2647.78 g/mol
• Exact Mass: 2645.49
• IUPAC Name: 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate
• SMILES: Cc1c(C)c(C)c(OC(=O)CS(=O)(=O)[O-])c(C)c1C.Cc1cc(C)c(C)c(OC(=O)CS(=O)(=O)[O-])c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C)c1.Cc1cc(C)c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)CS(=O)(=O)[O-])c(C)c1.Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C)c1.Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C)c1C.Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1C
• InChI: InChI=1S/C18H22F2O6S.C14H16F2O6S.C13H14F2O7S.C13H18O5S.3C11H14O5S.2C10H12O5S/c1-10-8-11(2)15(12(3)9-10)26-17(22)14-6-4-13(5-7-14)16(21)18(19,20)27(23,24)25;1-8-6-9(2)13(10(3)7-8)22-12(18)5-4-11(17)14(15,16)23(19,20)21;1-7-4-8(2)11(9(3)5-7)22-10(16)6-21-12(17)13(14,15)23(18,19)20;1-7-8(2)10(4)13(11(5)9(7)3)18-12(14)6-19(15,16)17;1-7-4-8(2)9(3)10(5-7)16-11(12)6-17(13,14)15;1-7-4-8(2)11(9(3)5-7)16-10(12)6-17(13,14)15;1-7-4-5-10(9(3)8(7)2)16-11(12)6-17(13,14)15;1-7-3-4-9(8(2)5-7)15-10(11)6-16(12,13)14;1-7-4-3-5-9(8(7)2)15-10(11)6-16(12,13)14/h8-9,13-14H,4-7H2,1-3H3,(H,23,24,25);6-7H,4-5H2,1-3H3,(H,19,20,21);4-5H,6H2,1-3H3,(H,18,19,20);6H2,1-5H3,(H,15,16,17);3*4-5H,6H2,1-3H3,(H,13,14,15);2*3-5H,6H2,1-2H3,(H,12,13,14)/p-9
• InChIKey: BESGTCXCLXLOFJ-UHFFFAOYSA-E
• XLogP: 12.61
• TPSA: 811.94 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.78
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'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-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate?

The IUPAC name of 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate (CID 157325896) is 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate?

The canonical SMILES for 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate is Cc1c(C)c(C)c(OC(=O)CS(=O)(=O)[O-])c(C)c1C.Cc1cc(C)c(C)c(OC(=O)CS(=O)(=O)[O-])c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C)c1.Cc1cc(C)c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)CS(=O)(=O)[O-])c(C)c1.Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C)c1.Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C)c1C.Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1C.

What is the InChIKey of 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate?

The InChIKey is BESGTCXCLXLOFJ-UHFFFAOYSA-E. The full InChI is InChI=1S/C18H22F2O6S.C14H16F2O6S.C13H14F2O7S.C13H18O5S.3C11H14O5S.2C10H12O5S/c1-10-8-11(2)15(12(3)9-10)26-17(22)14-6-4-13(5-7-14)16(21)18(19,20)27(23,24)25;1-8-6-9(2)13(10(3)7-8)22-12(18)5-4-11(17)14(15,16)23(19,20)21;1-7-4-8(2)11(9(3)5-7)22-10(16)6-21-12(17)13(14,15)23(18,19)20;1-7-8(2)10(4)13(11(5)9(7)3)18-12(14)6-19(15,16)17;1-7-4-8(2)9(3)10(5-7)16-11(12)6-17(13,14)15;1-7-4-8(2)11(9(3)5-7)16-10(12)6-17(13,14)15;1-7-4-5-10(9(3)8(7)2)16-11(12)6-17(13,14)15;1-7-3-4-9(8(2)5-7)15-10(11)6-16(12,13)14;1-7-4-3-5-9(8(7)2)15-10(11)6-16(12,13)14/h8-9,13-14H,4-7H2,1-3H3,(H,23,24,25);6-7H,4-5H2,1-3H3,(H,19,20,21);4-5H,6H2,1-3H3,(H,18,19,20);6H2,1-5H3,(H,15,16,17);3*4-5H,6H2,1-3H3,(H,13,14,15);2*3-5H,6H2,1-2H3,(H,12,13,14)/p-9.

What are the key properties of 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate?

1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate has a molecular weight of 2647.78 g/mol, XLogP of 12.61, 34 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate;2-(2,3-dimethylphenoxy)-2-oxoethanesulfonate;2-(2,4-dimethylphenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,4-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,3,5-trimethylphenoxy)ethanesulfonate;2-oxo-2-(2,4,6-trimethylphenoxy)ethanesulfonate is sourced from PubChem (CID 157325896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).