1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide

C217H250F8N8O14S5 — CID 160960832

About 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide

1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide (PubChem CID 160960832) has the molecular formula C217H250F8N8O14S5 and a molecular weight of 3506.75 g/mol. Its IUPAC name is 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide
• PubChem CID: 160960832
• Molecular Formula: C217H250F8N8O14S5
• Molecular Weight: 3506.75 g/mol
• Exact Mass: 3503.76
• IUPAC Name: 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide
• SMILES: CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.Cc1ccc(S(=O)(=O)C(F)(F)F)cc1-c1cccc(C(C)(C)C)n1.Cc1ccc(S(=O)NS(C)(=O)=O)cc1-c1cccc(C(C)(C)C)n1.Cc1ccc(S(C)=O)cc1-c1cccc(C(C)(C)C)n1
• InChI: InChI=1S/4C19H21FO.C18H21FS.4C18H21NO.C17H18F3NO2S.C17H22N2O3S2.C17H21NOS/c4*1-12-8-6-7-9-15(12)16-10-14(13(2)21)11-17(18(16)20)19(3,4)5;1-12-9-10-13(20-5)11-15(12)14-7-6-8-16(17(14)19)18(2,3)4;4*1-12-8-6-7-9-15(12)16-10-14(13(2)20)11-17(19-16)18(3,4)5;1-11-8-9-12(24(22,23)17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;1-12-9-10-13(23(20)19-24(5,21)22)11-14(12)15-7-6-8-16(18-15)17(2,3)4;1-12-9-10-13(20(5)19)11-14(12)15-7-6-8-16(18-15)17(2,3)4/h4*6-11H,1-5H3;5*6-11H,1-5H3;5-10H,1-4H3;6-11,19H,1-5H3;6-11H,1-5H3
• InChIKey: SWZHMTILCJJNAS-UHFFFAOYSA-N
• XLogP: 56.92
• TPSA: 341.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3506.75
LogP ≤ 5	56.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide?

The IUPAC name of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide (CID 160960832) is 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide.

What is the SMILES notation for 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide?

The canonical SMILES for 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide is CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.Cc1ccc(S(=O)(=O)C(F)(F)F)cc1-c1cccc(C(C)(C)C)n1.Cc1ccc(S(=O)NS(C)(=O)=O)cc1-c1cccc(C(C)(C)C)n1.Cc1ccc(S(C)=O)cc1-c1cccc(C(C)(C)C)n1.

What is the InChIKey of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide?

The InChIKey is SWZHMTILCJJNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H21FO.C18H21FS.4C18H21NO.C17H18F3NO2S.C17H22N2O3S2.C17H21NOS/c4*1-12-8-6-7-9-15(12)16-10-14(13(2)21)11-17(18(16)20)19(3,4)5;1-12-9-10-13(20-5)11-15(12)14-7-6-8-16(17(14)19)18(2,3)4;4*1-12-8-6-7-9-15(12)16-10-14(13(2)20)11-17(19-16)18(3,4)5;1-11-8-9-12(24(22,23)17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;1-12-9-10-13(23(20)19-24(5,21)22)11-14(12)15-7-6-8-16(18-15)17(2,3)4;1-12-9-10-13(20(5)19)11-14(12)15-7-6-8-16(18-15)17(2,3)4/h4*6-11H,1-5H3;5*6-11H,1-5H3;5-10H,1-4H3;6-11,19H,1-5H3;6-11H,1-5H3.

What are the key properties of 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide?

1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide has a molecular weight of 3506.75 g/mol, XLogP of 56.92, 26 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;N-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]sulfinylmethanesulfonamide is sourced from PubChem (CID 160960832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).