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

IUPACcumene;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
SMILESCC(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
InChIInChI=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
InChIKeyNLKZFSOUVVBEJJ-UHFFFAOYSA-N
MW2622.90 g/mol
LogP40.51
Rot. Bonds23

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 Namecumene;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 CID159814454
Molecular FormulaC154H215F2N5O14S7
Molecular Weight2622.90 g/mol
Exact Mass2620.43
IUPAC Namecumene;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
SMILESCC(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
InChIInChI=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
InChIKeyNLKZFSOUVVBEJJ-UHFFFAOYSA-N
XLogP40.51
TPSA303.43 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002622.90
LogP ≤ 540.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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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).