(3-methyl-4-sulfamoylphenyl)boronic acid

C7H10BNO4S — CID 67451826

IUPAC(3-methyl-4-sulfamoylphenyl)boronic acid
SMILESCc1cc(B(O)O)ccc1S(N)(=O)=O
InChIInChI=1S/C7H10BNO4S/c1-5-4-6(8(10)11)2-3-7(5)14(9,12)13/h2-4,10-11H,1H3,(H2,9,12,13)
InChIKeyLCOMHLDAWUOJOC-UHFFFAOYSA-N
MW215.04 g/mol
LogP-1.68
Rot. Bonds2

About (3-methyl-4-sulfamoylphenyl)boronic acid

(3-methyl-4-sulfamoylphenyl)boronic acid (PubChem CID 67451826) has the molecular formula C7H10BNO4S and a molecular weight of 215.04 g/mol. Its IUPAC name is (3-methyl-4-sulfamoylphenyl)boronic acid.

Molecular Properties

Compound Name(3-methyl-4-sulfamoylphenyl)boronic acid
PubChem CID67451826
Molecular FormulaC7H10BNO4S
Molecular Weight215.04 g/mol
Exact Mass215.04
IUPAC Name(3-methyl-4-sulfamoylphenyl)boronic acid
SMILESCc1cc(B(O)O)ccc1S(N)(=O)=O
InChIInChI=1S/C7H10BNO4S/c1-5-4-6(8(10)11)2-3-7(5)14(9,12)13/h2-4,10-11H,1H3,(H2,9,12,13)
InChIKeyLCOMHLDAWUOJOC-UHFFFAOYSA-N
XLogP-1.68
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-sulfamoylbenzenesulfonyl chloride
CID 63179688
(3-amino-4-methylsulfonylphenyl)boronic acid
CID 119086618
4-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 18629047
2-methyl-4-(methylamino)benzenesulfonamide
CID 71282580
(4-amino-3-methylsulfonylphenyl)boronic acid
CID 140871634
(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid
CID 67097987
2,4,5-trimethylbenzenesulfonamide
CID 961422
4-N,2-dimethylbenzene-1,4-disulfonamide
CID 162500455
4-(3,4-dimethylphenoxy)-2-methylbenzenesulfonamide
CID 43436537
4-(3-aminophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 54172567
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
2-methylbenzenesulfonamide
CID 6924

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-sulfamoylphenyl)boronic acid?
The IUPAC name of (3-methyl-4-sulfamoylphenyl)boronic acid (CID 67451826) is (3-methyl-4-sulfamoylphenyl)boronic acid.
What is the SMILES notation for (3-methyl-4-sulfamoylphenyl)boronic acid?
The canonical SMILES for (3-methyl-4-sulfamoylphenyl)boronic acid is Cc1cc(B(O)O)ccc1S(N)(=O)=O.
What is the InChIKey of (3-methyl-4-sulfamoylphenyl)boronic acid?
The InChIKey is LCOMHLDAWUOJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO4S/c1-5-4-6(8(10)11)2-3-7(5)14(9,12)13/h2-4,10-11H,1H3,(H2,9,12,13).
What are the key properties of (3-methyl-4-sulfamoylphenyl)boronic acid?
(3-methyl-4-sulfamoylphenyl)boronic acid has a molecular weight of 215.04 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-sulfamoylphenyl)boronic acid is sourced from PubChem (CID 67451826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).