2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine

C105H128Cl4F4N10O8S4 — CID 159757888

About 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine

2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine (PubChem CID 159757888) has the molecular formula C105H128Cl4F4N10O8S4 and a molecular weight of 2004.31 g/mol. Its IUPAC name is 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine
• PubChem CID: 159757888
• Molecular Formula: C105H128Cl4F4N10O8S4
• Molecular Weight: 2004.31 g/mol
• Exact Mass: 2000.75
• IUPAC Name: 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine
• SMILES: CC(C)c1ccc(-n2cncn2)cc1Cl.CC(C)c1ccc(-n2cncn2)cc1F.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1Cl.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1F.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.Cc1ccc(C(C)C)c(C)n1.Cc1cnccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)c(Cl)c1.[C-]#[N+]c1ccc(C(C)C)c(F)c1
• InChI: InChI=1S/C12H15ClO2S.C12H15FO2S.C11H12ClN3.C11H12FN3.C10H10ClN.C10H13ClO2S.C10H10FN.C10H13FO2S.C10H15N.C9H13N/c2*1-8(2)11-6-5-10(7-12(11)13)16(14,15)9-3-4-9;2*1-8(2)10-4-3-9(5-11(10)12)15-7-13-6-14-15;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)10-6-5-8(3)11-9(10)4;1-7(2)9-4-5-10-6-8(9)3/h2*5-9H,3-4H2,1-2H3;2*3-8H,1-2H3;4-7H,1-2H3;4-7H,1-3H3;4-7H,1-2H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3
• InChIKey: NEMQGUQMBFCOAZ-UHFFFAOYSA-N
• XLogP: 29.93
• TPSA: 232.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.31
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine?

The IUPAC name of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine (CID 159757888) is 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine.

What is the SMILES notation for 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine?

The canonical SMILES for 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine is CC(C)c1ccc(-n2cncn2)cc1Cl.CC(C)c1ccc(-n2cncn2)cc1F.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1Cl.CC(C)c1ccc(S(=O)(=O)C2CC2)cc1F.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.Cc1ccc(C(C)C)c(C)n1.Cc1cnccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)c(Cl)c1.[C-]#[N+]c1ccc(C(C)C)c(F)c1.

What is the InChIKey of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine?

The InChIKey is NEMQGUQMBFCOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S.C12H15FO2S.C11H12ClN3.C11H12FN3.C10H10ClN.C10H13ClO2S.C10H10FN.C10H13FO2S.C10H15N.C9H13N/c2*1-8(2)11-6-5-10(7-12(11)13)16(14,15)9-3-4-9;2*1-8(2)10-4-3-9(5-11(10)12)15-7-13-6-14-15;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)10-6-5-8(3)11-9(10)4;1-7(2)9-4-5-10-6-8(9)3/h2*5-9H,3-4H2,1-2H3;2*3-8H,1-2H3;4-7H,1-2H3;4-7H,1-3H3;4-7H,1-2H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3.

What are the key properties of 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine?

2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine has a molecular weight of 2004.31 g/mol, XLogP of 29.93, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-cyclopropylsulfonyl-1-propan-2-ylbenzene;2-chloro-4-isocyano-1-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)-1,2,4-triazole;4-cyclopropylsulfonyl-2-fluoro-1-propan-2-ylbenzene;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-isocyano-1-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-(3-fluoro-4-propan-2-ylphenyl)-1,2,4-triazole;3-methyl-4-propan-2-ylpyridine is sourced from PubChem (CID 159757888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).