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

C11H16BNO5S — CID 53216352

IUPAC(2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid
SMILESCc1cc(S(=O)(=O)N2CCOCC2)ccc1B(O)O
InChIInChI=1S/C11H16BNO5S/c1-9-8-10(2-3-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3
InChIKeyNHJXSFKMSZWBNM-UHFFFAOYSA-N
MW285.13 g/mol
LogP-1.30
Rot. Bonds3

About (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid

(2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid (PubChem CID 53216352) has the molecular formula C11H16BNO5S and a molecular weight of 285.13 g/mol. Its IUPAC name is (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name(2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid
PubChem CID53216352
Molecular FormulaC11H16BNO5S
Molecular Weight285.13 g/mol
Exact Mass285.08
IUPAC Name(2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid
SMILESCc1cc(S(=O)(=O)N2CCOCC2)ccc1B(O)O
InChIInChI=1S/C11H16BNO5S/c1-9-8-10(2-3-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3
InChIKeyNHJXSFKMSZWBNM-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

4-((4-Methylphenyl)sulphonyl)morpholine
CID 80645
2,6-Dimethyl-4-{[3-(trifluoromethyl)phenyl]sulfonyl}morpholine
CID 2818577
4-(4-Fluoro-3-methylphenyl)sulfonylmorpholine
CID 977826
4-{[2-(Trifluoromethyl)phenyl]sulfonyl}morpholine
CID 697921
4-(4-Isopropyl-benzenesulfonyl)-morpholine
CID 812402
N,N-Bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81565
4-(3-(Chloromethyl)benzenesulfonyl)morpholine
CID 2160995
16-[(4-Methylphenyl)sulfonyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 3091087
4-[4-(Toluene-4-sulfonyl)-piperazine-1-sulfonyl]-morpholine
CID 1091476
4-fluoro-3-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 3243079
4-[3-(Trifluoromethyl)benzenesulfonyl]morpholine
CID 2140172
4-[4-(2-Methylpropyl)phenyl]sulfonylmorpholine
CID 4144026

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid?
The IUPAC name of (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid (CID 53216352) is (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid.
What is the SMILES notation for (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid?
The canonical SMILES for (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid is Cc1cc(S(=O)(=O)N2CCOCC2)ccc1B(O)O.
What is the InChIKey of (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid?
The InChIKey is NHJXSFKMSZWBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO5S/c1-9-8-10(2-3-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3.
What are the key properties of (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid?
(2-methyl-4-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 (2-methyl-4-morpholin-4-ylsulfonylphenyl)boronic acid is sourced from PubChem (CID 53216352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).