(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid

C11H16BNO5S — CID 91759049

IUPAC(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C11H16BNO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3
InChIKeyWMDBVOKHZSYLFD-UHFFFAOYSA-N
MW285.13 g/mol
LogP-1.30
Rot. Bonds3

About (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid

(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid (PubChem CID 91759049) has the molecular formula C11H16BNO5S and a molecular weight of 285.13 g/mol. Its IUPAC name is (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid
PubChem CID91759049
Molecular FormulaC11H16BNO5S
Molecular Weight285.13 g/mol
Exact Mass285.08
IUPAC Name(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C11H16BNO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3
InChIKeyWMDBVOKHZSYLFD-UHFFFAOYSA-N
XLogP-1.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-morpholin-4-ylsulfonylphenyl)boronic acid
CID 91759416
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196
4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine
CID 169354432
(4-methyl-3-morpholin-4-ylsulfonylphenyl)thiourea
CID 169358512
(2-methyl-5-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 142772199
N,N-diethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26583598
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
4-[2-methyl-5-(5-phenylfuran-3-yl)phenyl]sulfonylmorpholine
CID 163403584
4-methyl-3-morpholin-4-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2337108
4-methyl-N-[2-(methylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119503940
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid?
The IUPAC name of (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid (CID 91759049) is (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid.
What is the SMILES notation for (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid?
The canonical SMILES for (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid is Cc1ccc(B(O)O)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid?
The InChIKey is WMDBVOKHZSYLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3.
What are the key properties of (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid?
(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid has a molecular weight of 285.13 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid is sourced from PubChem (CID 91759049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).