chempirical

1-(Phenylsulfonyl)-1H-indol-3-ylboronic acid

C14H12BNO4SCAS 129271-98-3301.12 g/mol

Open in Covalent MOL file
BNSOOHOOH
Boronic acid

Properties

Molecular formula
C14H12BNO4S
Molar mass
301.12 g/mol
Exact mass
301.0580 Da
logP
0.56Crippen estimate
Polar surface area
79.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
129271-98-3
SMILES
B(C1=CN(C2=CC=CC=C12)S(=O)(=O)C3=CC=CC=C3)(O)O
InChIKey
YKTZLHLBQGCFQX-UHFFFAOYSA-N
InChI
InChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-(Phenylsulfonyl)-1H-indol-3-ylboronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

B-[2-(9H-Carbazol-9-yl)phenyl]boronic acid1189047-28-640 % similar 1-(Phenylsulfonyl)-1H-pyrrole16851-82-438 % similar B-(1-Methyl-1H-indol-4-yl)boronic acid590417-56-435 % similar 1-Naphthylboronic acid13922-41-334 % similar (9-Phenyl-9H-carbazol-2-yl)boronic acid1001911-63-233 % similar (4-Methyl-1-naphthalene)boronic acid103986-53-432 % similar (1-Benzothiophen-3-yl)boronic acid113893-08-632 % similar B-(4-Fluoro-1-naphthalenyl)boronic acid182344-25-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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