sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H66B3Br3ClNaO18S4 — CID 159018754

About sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159018754) has the molecular formula C48H66B3Br3ClNaO18S4 and a molecular weight of 1389.90 g/mol. Its IUPAC name is sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159018754
• Molecular Formula: C48H66B3Br3ClNaO18S4
• Molecular Weight: 1389.90 g/mol
• Exact Mass: 1386.05
• IUPAC Name: sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(C)(=O)=O.COc1ccc(Br)cc1S(=O)(=O)Cl.COc1ccc(Br)cc1S(=O)[O-].COc1ccc(Br)cc1S(C)(=O)=O.[Na+]
• InChI: InChI=1S/C14H21BO5S.C12H24B2O4.C8H9BrO3S.C7H6BrClO3S.C7H7BrO3S.Na/c1-13(2)14(3,4)20-15(19-13)10-7-8-11(18-5)12(9-10)21(6,16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-7-4-3-6(9)5-8(7)13(2,10)11;1-12-6-3-2-5(8)4-7(6)13(9,10)11;1-11-6-3-2-5(8)4-7(6)12(9)10;/h7-9H,1-6H3;1-8H3;3-5H,1-2H3;2-4H,1H3;2-4H,1H3,(H,9,10);/q;;;;;+1/p-1
• InChIKey: BWAXNRMICPWCAD-UHFFFAOYSA-M
• XLogP: 6.59
• TPSA: 234.85 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.90
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159018754) is sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(C)(=O)=O.COc1ccc(Br)cc1S(=O)(=O)Cl.COc1ccc(Br)cc1S(=O)[O-].COc1ccc(Br)cc1S(C)(=O)=O.[Na+].

What is the InChIKey of sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BWAXNRMICPWCAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21BO5S.C12H24B2O4.C8H9BrO3S.C7H6BrClO3S.C7H7BrO3S.Na/c1-13(2)14(3,4)20-15(19-13)10-7-8-11(18-5)12(9-10)21(6,16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-7-4-3-6(9)5-8(7)13(2,10)11;1-12-6-3-2-5(8)4-7(6)13(9,10)11;1-11-6-3-2-5(8)4-7(6)12(9)10;/h7-9H,1-6H3;1-8H3;3-5H,1-2H3;2-4H,1H3;2-4H,1H3,(H,9,10);/q;;;;;+1/p-1.

What are the key properties of sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1389.90 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159018754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).