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

C13H20BNO4S — CID 23154548

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc(CS(N)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-20(15,16)17/h5-8H,9H2,1-4H3,(H2,15,16,17)
InChIKeyGIAWTHCXIKEOIY-UHFFFAOYSA-N
MW297.19 g/mol
LogP0.77
Rot. Bonds3

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

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (PubChem CID 23154548) has the molecular formula C13H20BNO4S and a molecular weight of 297.19 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
PubChem CID23154548
Molecular FormulaC13H20BNO4S
Molecular Weight297.19 g/mol
Exact Mass297.12
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc(CS(N)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-20(15,16)17/h5-8H,9H2,1-4H3,(H2,15,16,17)
InChIKeyGIAWTHCXIKEOIY-UHFFFAOYSA-N
XLogP0.77
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
CID 16414230
4,4,5,5-Tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane
CID 54595580
2-[4-(Methanesulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68021936
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 72221207
2-[3-(Methanesulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86810532
2-Methyl-3-(4,4,5,5-tetramethyl-1,3, 2-dioxaborolan-2-yl)-benzenesulfon amide
CID 91885120
2-Methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
CID 129946679
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
CID 16414190
2-((Benzylsulfanyl)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155973634
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl fluoride
CID 165951221
[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride
CID 164681012
4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane
CID 10924861

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (CID 23154548) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is CC1(C)OB(c2ccc(CS(N)(=O)=O)cc2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is GIAWTHCXIKEOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-20(15,16)17/h5-8H,9H2,1-4H3,(H2,15,16,17).
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 297.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 23154548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).