2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide

C24H23BO4S — CID 169131621

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C24H23BO4S/c1-23(2)24(3,4)29-25(28-23)18-12-9-16(10-13-18)17-11-14-22-20(15-17)19-7-5-6-8-21(19)30(22,26)27/h5-15H,1-4H3
InChIKeyGUAHVUVBIGJPHQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.47
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide (PubChem CID 169131621) has the molecular formula C24H23BO4S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide
PubChem CID169131621
Molecular FormulaC24H23BO4S
Molecular Weight418.32 g/mol
Exact Mass418.14
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C24H23BO4S/c1-23(2)24(3,4)29-25(28-23)18-12-9-16(10-13-18)17-11-14-22-20(15-17)19-7-5-6-8-21(19)30(22,26)27/h5-15H,1-4H3
InChIKeyGUAHVUVBIGJPHQ-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164817103
2-(4-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 148523872
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide
CID 169131800
bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;2-bromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 161061682
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
2-[4-(2-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322892
2-[4-[3-[9-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]fluoren-9-yl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143873591
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenol
CID 162354292
2-(3-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 169131798
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride
CID 161044602
diphenyl-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]borane
CID 156801345

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide (CID 169131621) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide is CC1(C)OB(c2ccc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide?
The InChIKey is GUAHVUVBIGJPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BO4S/c1-23(2)24(3,4)29-25(28-23)18-12-9-16(10-13-18)17-11-14-22-20(15-17)19-7-5-6-8-21(19)30(22,26)27/h5-15H,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide has a molecular weight of 418.32 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 169131621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).