2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane

C25H42BBrO6S2 — CID 167573499

About 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane

2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane (PubChem CID 167573499) has the molecular formula C25H42BBrO6S2 and a molecular weight of 593.46 g/mol. Its IUPAC name is 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane
• PubChem CID: 167573499
• Molecular Formula: C25H42BBrO6S2
• Molecular Weight: 593.46 g/mol
• Exact Mass: 592.17
• IUPAC Name: 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane
• SMILES: C.C.C.Cc1ccc(S(C)(=O)=O)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(S(C)(=O)=O)cc1Br
• InChI: InChI=1S/C14H21BO4S.C8H9BrO2S.3CH4/c1-10-7-8-11(20(6,16)17)9-12(10)15-18-13(2,3)14(4,5)19-15;1-6-3-4-7(5-8(6)9)12(2,10)11;;;/h7-9H,1-6H3;3-5H,1-2H3;3*1H4
• InChIKey: GFJTXAPPUFOGEE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.46
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane?

The IUPAC name of 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane (CID 167573499) is 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane is C.C.C.Cc1ccc(S(C)(=O)=O)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(S(C)(=O)=O)cc1Br.

What is the InChIKey of 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane?

The InChIKey is GFJTXAPPUFOGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4S.C8H9BrO2S.3CH4/c1-10-7-8-11(20(6,16)17)9-12(10)15-18-13(2,3)14(4,5)19-15;1-6-3-4-7(5-8(6)9)12(2,10)11;;;/h7-9H,1-6H3;3-5H,1-2H3;3*1H4.

What are the key properties of 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane?

2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane has a molecular weight of 593.46 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167573499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).