4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)

C161H207F3N4O20S7-6 — CID 160795327

About 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)

4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate) (PubChem CID 160795327) has the molecular formula C161H207F3N4O20S7-6 and a molecular weight of 2799.90 g/mol. Its IUPAC name is 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate).

Molecular Properties

• Compound Name: 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)
• PubChem CID: 160795327
• Molecular Formula: C161H207F3N4O20S7-6
• Molecular Weight: 2799.90 g/mol
• Exact Mass: 2797.33
• IUPAC Name: 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)
• SMILES: CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(C#N)cc2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1ccc(CCc2ccc(C)cc2)cc1.Cc1ccc(CCc2ccc(OC3CC(C)OC(C)C3)cc2)cc1.Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.Cc1ccc(CCc2cccc(N3C[C@@H](C)O[C@@H](C)C3)c2)cc1.Cc1ccc(CCc2ccccc2)cc1
• InChI: InChI=1S/C24H18F3NO2.C22H28O2.C21H27NO.C20H23NO2S.C19H23NO.C16H18.C15H16.6C4H10O2S/c1-15-2-4-16(5-3-15)6-7-17-8-13-20-21(14-17)23(30)28(22(20)29)19-11-9-18(10-12-19)24(25,26)27;1-16-4-6-19(7-5-16)8-9-20-10-12-21(13-11-20)24-22-14-17(2)23-18(3)15-22;1-16-7-9-19(10-8-16)11-12-20-5-4-6-21(13-20)22-14-17(2)23-18(3)15-22;1-20(2,3)24(22,23)15-19-12-8-17(9-13-19)5-4-16-6-10-18(14-21)11-7-16;1-16-5-7-17(8-6-16)9-10-18-3-2-4-19(15-18)20-11-13-21-14-12-20;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;6*1-4(2,3)7(5)6/h2-5,8-14H,6-7H2,1H3;4-7,10-13,17-18,22H,8-9,14-15H2,1-3H3;4-10,13,17-18H,11-12,14-15H2,1-3H3;6-13H,4-5,15H2,1-3H3;2-8,15H,9-14H2,1H3;3-10H,11-12H2,1-2H3;2-10H,11-12H2,1H3;6*1-3H3,(H,5,6)/p-6/t;;17-,18+
• InChIKey: ZRQSGMLKAMFTEP-BHBRPBMFSA-H
• XLogP: 34.63
• TPSA: 379.49 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2799.90
LogP ≤ 5	34.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)?

The IUPAC name of 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate) (CID 160795327) is 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate).

What is the SMILES notation for 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)?

The canonical SMILES for 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate) is CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(C#N)cc2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1ccc(CCc2ccc(C)cc2)cc1.Cc1ccc(CCc2ccc(OC3CC(C)OC(C)C3)cc2)cc1.Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.Cc1ccc(CCc2cccc(N3C[C@@H](C)O[C@@H](C)C3)c2)cc1.Cc1ccc(CCc2ccccc2)cc1.

What is the InChIKey of 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)?

The InChIKey is ZRQSGMLKAMFTEP-BHBRPBMFSA-H. The full InChI is InChI=1S/C24H18F3NO2.C22H28O2.C21H27NO.C20H23NO2S.C19H23NO.C16H18.C15H16.6C4H10O2S/c1-15-2-4-16(5-3-15)6-7-17-8-13-20-21(14-17)23(30)28(22(20)29)19-11-9-18(10-12-19)24(25,26)27;1-16-4-6-19(7-5-16)8-9-20-10-12-21(13-11-20)24-22-14-17(2)23-18(3)15-22;1-16-7-9-19(10-8-16)11-12-20-5-4-6-21(13-20)22-14-17(2)23-18(3)15-22;1-20(2,3)24(22,23)15-19-12-8-17(9-13-19)5-4-16-6-10-18(14-21)11-7-16;1-16-5-7-17(8-6-16)9-10-18-3-2-4-19(15-18)20-11-13-21-14-12-20;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;6*1-4(2,3)7(5)6/h2-5,8-14H,6-7H2,1H3;4-7,10-13,17-18,22H,8-9,14-15H2,1-3H3;4-10,13,17-18H,11-12,14-15H2,1-3H3;6-13H,4-5,15H2,1-3H3;2-8,15H,9-14H2,1H3;3-10H,11-12H2,1-2H3;2-10H,11-12H2,1H3;6*1-3H3,(H,5,6)/p-6/t;;17-,18+;;;;;;;;;;.

What are the key properties of 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate)?

4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate) has a molecular weight of 2799.90 g/mol, XLogP of 34.63, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]benzonitrile;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;(2S,6R)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;hexakis(2-methylpropane-2-sulfinate) is sourced from PubChem (CID 160795327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).