4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C₄₆H₅₉B₃Br₂ClF₃N₂O₁₂S₃ — CID 161041412

About 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161041412) has the molecular formula C₄₆H₅₉B₃Br₂ClF₃N₂O₁₂S₃ and a molecular weight of 1212.87 g/mol. Its IUPAC name is 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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: 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161041412
• Molecular Formula: C₄₆H₅₉B₃Br₂ClF₃N₂O₁₂S₃
• Molecular Weight: 1212.87 g/mol
• Exact Mass: 1210.15
• IUPAC Name: 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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.CC1(C)OB(c2cc(F)cc3c2ccn3S(C)(=O)=O)OC1(C)C.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(Br)cc(F)cc21.Fc1cc(Br)c2c(c1)CC=C2
• InChI: InChI=1S/C15H19BFNO4S.C12H24B2O4.C9H7BrFNO2S.C9H6BrF.CH3ClO2S/c1-14(2)15(3,4)22-16(21-14)12-8-10(17)9-13-11(12)6-7-18(13)23(5,19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15(13,14)12-3-2-7-8(10)4-6(11)5-9(7)12;10-9-5-7(11)4-6-2-1-3-8(6)9;1-5(2,3)4/h6-9H,1-5H3;1-8H3;2-5H,1H3;1,3-5H,2H2;1H3
• InChIKey: UAXVVQLGWIYKFG-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 167.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.87
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161041412) is 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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.CC1(C)OB(c2cc(F)cc3c2ccn3S(C)(=O)=O)OC1(C)C.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(Br)cc(F)cc21.Fc1cc(Br)c2c(c1)CC=C2.

What is the InChIKey of 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is UAXVVQLGWIYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO4S.C12H24B2O4.C9H7BrFNO2S.C9H6BrF.CH3ClO2S/c1-14(2)15(3,4)22-16(21-14)12-8-10(17)9-13-11(12)6-7-18(13)23(5,19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15(13,14)12-3-2-7-8(10)4-6(11)5-9(7)12;10-9-5-7(11)4-6-2-1-3-8(6)9;1-5(2,3)4/h6-9H,1-5H3;1-8H3;2-5H,1H3;1,3-5H,2H2;1H3.

What are the key properties of 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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 1212.87 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-methylsulfonylindole;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methanesulfonyl chloride;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 161041412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161041412 — identifiers, structure, computed properties (public domain)

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