(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid

C11H16BNO6S — CID 127258270

IUPAC(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid
SMILESCOc1cc(B(O)O)cc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C11H16BNO6S/c1-18-10-6-9(12(14)15)7-11(8-10)20(16,17)13-2-4-19-5-3-13/h6-8,14-15H,2-5H2,1H3
InChIKeySSOACLYCMHIOGQ-UHFFFAOYSA-N
MW301.13 g/mol
LogP-1.60
Rot. Bonds4

About (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid

(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid (PubChem CID 127258270) has the molecular formula C11H16BNO6S and a molecular weight of 301.13 g/mol. Its IUPAC name is (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid
PubChem CID127258270
Molecular FormulaC11H16BNO6S
Molecular Weight301.13 g/mol
Exact Mass301.08
IUPAC Name(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid
SMILESCOc1cc(B(O)O)cc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C11H16BNO6S/c1-18-10-6-9(12(14)15)7-11(8-10)20(16,17)13-2-4-19-5-3-13/h6-8,14-15H,2-5H2,1H3
InChIKeySSOACLYCMHIOGQ-UHFFFAOYSA-N
XLogP-1.60
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid
CID 91759049
4-[4-(4-methoxy-2-morpholin-4-ylsulfonylphenyl)phenyl]sulfonylmorpholine
CID 71671443
(4-methoxy-3-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 131749272
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-(3,5-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959410
(2-methyl-5-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 142772199
1-(2,3,4-trimethoxy-5-morpholin-4-ylsulfonylphenyl)ethanone
CID 118477196
(3-fluoro-4-morpholin-4-ylsulfonylphenyl)boronic acid
CID 91759416
4-[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075372
4-(4-ethyl-3-methoxyphenyl)sulfonylmorpholine
CID 166828516

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid?
The IUPAC name of (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid (CID 127258270) is (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid.
What is the SMILES notation for (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid?
The canonical SMILES for (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid is COc1cc(B(O)O)cc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid?
The InChIKey is SSOACLYCMHIOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO6S/c1-18-10-6-9(12(14)15)7-11(8-10)20(16,17)13-2-4-19-5-3-13/h6-8,14-15H,2-5H2,1H3.
What are the key properties of (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid?
(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid has a molecular weight of 301.13 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid is sourced from PubChem (CID 127258270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).