Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine

C₁₅₄H₂₁₅F₂N₅O₁₄S₇ — CID 159814454

About Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine

Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine (PubChem CID 159814454) has the molecular formula C₁₅₄H₂₁₅F₂N₅O₁₄S₇ and a molecular weight of 2622.90 g/mol. Its IUPAC name is cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine.

Molecular Properties

• Compound Name: Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine
• PubChem CID: 159814454
• Molecular Formula: C₁₅₄H₂₁₅F₂N₅O₁₄S₇
• Molecular Weight: 2622.90 g/mol
• Exact Mass: 2620.43
• IUPAC Name: cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine
• SMILES: CC(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cn1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1
• InChI: InChI=1S/2C10H13FO2S.4C10H14O2S.4C10H14.C9H13NO2S.4C9H13N.C9H12/c1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)8-4-5-10(9(11)6-8)14(3,12)13;4*1-8(2)9-4-6-10(7-5-9)13(3,11)12;3*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-5-4-8(6-10-9)13(3,11)12;1-7(2)9-5-4-8(3)10-6-9;3*1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9/h2*4-7H,1-3H3;4*4-8H,1-3H3;4*4-8H,1-3H3;4-7H,1-3H3;4*4-7H,1-3H3;3-8H,1-2H3
• InChIKey: NLKZFSOUVVBEJJ-UHFFFAOYSA-N
• XLogP: 40.51
• TPSA: 303.43 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2622.90
LogP ≤ 5	40.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine?

The IUPAC name of Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine (CID 159814454) is cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine.

What is the SMILES notation for Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine?

The canonical SMILES for Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine is CC(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cn1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.

What is the InChIKey of Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine?

The InChIKey is NLKZFSOUVVBEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13FO2S.4C10H14O2S.4C10H14.C9H13NO2S.4C9H13N.C9H12/c1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)8-4-5-10(9(11)6-8)14(3,12)13;4*1-8(2)9-4-6-10(7-5-9)13(3,11)12;3*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-5-4-8(6-10-9)13(3,11)12;1-7(2)9-5-4-8(3)10-6-9;3*1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9/h2*4-7H,1-3H3;4*4-8H,1-3H3;4*4-8H,1-3H3;4-7H,1-3H3;4*4-7H,1-3H3;3-8H,1-2H3.

What are the key properties of Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine?

Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine has a molecular weight of 2622.90 g/mol, XLogP of 40.51, 23 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Cumene;2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;tris(5-methyl-2-propan-2-ylpyridine);tetrakis(1-methylsulfonyl-4-propan-2-ylbenzene);5-methylsulfonyl-2-propan-2-ylpyridine is sourced from PubChem (CID 159814454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159814454 — identifiers, structure, computed properties (public domain)

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