1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene

C116H63F43O18S9 — CID 159726825

About 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene

1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene (PubChem CID 159726825) has the molecular formula C116H63F43O18S9 and a molecular weight of 2850.28 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene.

Molecular Properties

• Compound Name: 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene
• PubChem CID: 159726825
• Molecular Formula: C116H63F43O18S9
• Molecular Weight: 2850.28 g/mol
• Exact Mass: 2848.08
• IUPAC Name: 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene
• SMILES: CC(F)(F)c1cccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c1.Cc1c(F)c(F)c(S(=O)(=O)c2cccc(F)c2)c(F)c1F.Cc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1F.Cc1ccc(S(=O)(=O)c2cccc(F)c2)cc1F.O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(c1ccc(F)c(F)c1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.O=S(=O)(c1cccc(F)c1)c1cccc(C(F)(F)F)c1.O=S(=O)(c1cccc(F)c1)c1cccc(F)c1
• InChI: InChI=1S/C15H11F5O2S.C14H10F4O2S.C13H7F5O2S.C13H8F4O2S.C13H10F2O2S.C12F10O2S.C12H3F7O2S.C12H6F4O2S.C12H8F2O2S/c1-14(16,17)10-4-2-6-12(8-10)23(21,22)13-7-3-5-11(9-13)15(18,19)20;1-9-5-6-12(8-13(9)15)21(19,20)11-4-2-3-10(7-11)14(16,17)18;1-6-9(15)11(17)13(12(18)10(6)16)21(19,20)8-4-2-3-7(14)5-8;14-10-4-2-6-12(8-10)20(18,19)11-5-1-3-9(7-11)13(15,16)17;1-9-5-6-12(8-13(9)15)18(16,17)11-4-2-3-10(14)7-11;13-1-3(15)7(19)11(8(20)4(1)16)25(23,24)12-9(21)5(17)2(14)6(18)10(12)22;13-5-2-1-4(3-6(5)14)22(20,21)12-10(18)8(16)7(15)9(17)11(12)19;13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8;13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h2-9H,1H3;2-8H,1H3;2-5H,1H3;1-8H;2-8H,1H3;;1-3H;1-6H;1-8H
• InChIKey: NASVXYWPAPMKDH-UHFFFAOYSA-N
• XLogP: 32.22
• TPSA: 307.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2850.28
LogP ≤ 5	32.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene?

The IUPAC name of 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene (CID 159726825) is 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene.

What is the SMILES notation for 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene?

The canonical SMILES for 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene is CC(F)(F)c1cccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c1.Cc1c(F)c(F)c(S(=O)(=O)c2cccc(F)c2)c(F)c1F.Cc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1F.Cc1ccc(S(=O)(=O)c2cccc(F)c2)cc1F.O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(c1ccc(F)c(F)c1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.O=S(=O)(c1cccc(F)c1)c1cccc(C(F)(F)F)c1.O=S(=O)(c1cccc(F)c1)c1cccc(F)c1.

What is the InChIKey of 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene?

The InChIKey is NASVXYWPAPMKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5O2S.C14H10F4O2S.C13H7F5O2S.C13H8F4O2S.C13H10F2O2S.C12F10O2S.C12H3F7O2S.C12H6F4O2S.C12H8F2O2S/c1-14(16,17)10-4-2-6-12(8-10)23(21,22)13-7-3-5-11(9-13)15(18,19)20;1-9-5-6-12(8-13(9)15)21(19,20)11-4-2-3-10(7-11)14(16,17)18;1-6-9(15)11(17)13(12(18)10(6)16)21(19,20)8-4-2-3-7(14)5-8;14-10-4-2-6-12(8-10)20(18,19)11-5-1-3-9(7-11)13(15,16)17;1-9-5-6-12(8-13(9)15)18(16,17)11-4-2-3-10(14)7-11;13-1-3(15)7(19)11(8(20)4(1)16)25(23,24)12-9(21)5(17)2(14)6(18)10(12)22;13-5-2-1-4(3-6(5)14)22(20,21)12-10(18)8(16)7(15)9(17)11(12)19;13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8;13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h2-9H,1H3;2-8H,1H3;2-5H,1H3;1-8H;2-8H,1H3;;1-3H;1-6H;1-8H.

What are the key properties of 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene?

1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene has a molecular weight of 2850.28 g/mol, XLogP of 32.22, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-difluoroethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene;4-(3,4-difluorophenyl)sulfonyl-1,2-difluorobenzene;1-(3,4-difluorophenyl)sulfonyl-2,3,4,5,6-pentafluorobenzene;1-fluoro-3-(3-fluorophenyl)sulfonylbenzene;2-fluoro-4-(3-fluorophenyl)sulfonyl-1-methylbenzene;2-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzene;1-(3-fluorophenyl)sulfonyl-3-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfonylbenzene;1,2,4,5-tetrafluoro-3-(3-fluorophenyl)sulfonyl-6-methylbenzene is sourced from PubChem (CID 159726825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).