(4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C34H52B3BrF2O12S2 — CID 158148140

About (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158148140) has the molecular formula C34H52B3BrF2O12S2 and a molecular weight of 867.25 g/mol. Its IUPAC name is (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158148140
• Molecular Formula: C34H52B3BrF2O12S2
• Molecular Weight: 867.25 g/mol
• Exact Mass: 866.23
• IUPAC Name: (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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)c(CO)c(S(C)(=O)=O)c2)OC1(C)C.CS(=O)(=O)c1cc(Br)cc(F)c1CO
• InChI: InChI=1S/C14H20BFO5S.C12H24B2O4.C8H8BrFO3S/c1-13(2)14(3,4)21-15(20-13)9-6-11(16)10(8-17)12(7-9)22(5,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14(12,13)8-3-5(9)2-7(10)6(8)4-11/h6-7,17H,8H2,1-5H3;1-8H3;2-3,11H,4H2,1H3
• InChIKey: FUTPSISHWMPKOD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.25
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158148140) is (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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)c(CO)c(S(C)(=O)=O)c2)OC1(C)C.CS(=O)(=O)c1cc(Br)cc(F)c1CO.

What is the InChIKey of (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FUTPSISHWMPKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO5S.C12H24B2O4.C8H8BrFO3S/c1-13(2)14(3,4)21-15(20-13)9-6-11(16)10(8-17)12(7-9)22(5,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14(12,13)8-3-5(9)2-7(10)6(8)4-11/h6-7,17H,8H2,1-5H3;1-8H3;2-3,11H,4H2,1H3.

What are the key properties of (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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 867.25 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromo-2-fluoro-6-methylsulfonylphenyl)methanol;[2-fluoro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;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 158148140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).