1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

C22H27BBrF3O6S2 — CID 162147798

IUPAC1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)OC1(C)C.Cc1cc(Br)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18BF3O4S.C8H9BrO2S/c1-12(2)13(3,4)22-15(21-12)10-6-9(14(16,17)18)7-11(8-10)23(5,19)20;1-6-3-7(9)5-8(4-6)12(2,10)11/h6-8H,1-5H3;3-5H,1-2H3
InChIKeyZKUIJAANFPTOFJ-UHFFFAOYSA-N
MW599.30 g/mol
LogP4.57
Rot. Bonds3

About 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 162147798) has the molecular formula C22H27BBrF3O6S2 and a molecular weight of 599.30 g/mol. Its IUPAC name is 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID162147798
Molecular FormulaC22H27BBrF3O6S2
Molecular Weight599.30 g/mol
Exact Mass598.05
IUPAC Name1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)OC1(C)C.Cc1cc(Br)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18BF3O4S.C8H9BrO2S/c1-12(2)13(3,4)22-15(21-12)10-6-9(14(16,17)18)7-11(8-10)23(5,19)20;1-6-3-7(9)5-8(4-6)12(2,10)11/h6-8H,1-5H3;3-5H,1-2H3
InChIKeyZKUIJAANFPTOFJ-UHFFFAOYSA-N
XLogP4.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 172630057
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzamide
CID 155923592
N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 165368782
2-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895810
2-[2-hydroperoxy-6-methyl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169189984
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227
3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 98000525
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 158624868
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 162147798) is 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)OC1(C)C.Cc1cc(Br)cc(S(C)(=O)=O)c1.
What is the InChIKey of 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is ZKUIJAANFPTOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O4S.C8H9BrO2S/c1-12(2)13(3,4)22-15(21-12)10-6-9(14(16,17)18)7-11(8-10)23(5,19)20;1-6-3-7(9)5-8(4-6)12(2,10)11/h6-8H,1-5H3;3-5H,1-2H3.
What are the key properties of 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 599.30 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162147798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).