1-(Phenylsulfonyl)-2-indoleboronic acid

C14H12BNO4SCAS 342404-46-0301.12 g/mol

Open in Covalent MOL file
BNSOOOHHO
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

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
342404-46-0
SMILES
B(C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC=C3)(O)O
InChIKey
HXWLCYMHOULBJZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H12BNO4S/c17-15(18)14-10-11-6-4-5-9-13(11)16(14)21(19,20)12-7-2-1-3-8-12/h1-10,17-18H

Weigh it out

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

Work with 1-(Phenylsulfonyl)-2-indoleboronic 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

1-(Phenylsulfonyl)indole40899-71-645 % similar 1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)213318-44-640 % similar 2-Iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-B]pyridine282734-63-840 % similar 1-(Phenylsulfonyl)-1H-pyrrole16851-82-438 % similar 3-Bromo-1-(phenylsulfonyl)-1H-indole99655-68-235 % similar 3-(Methylsulfonyl)phenylboronic acid373384-18-035 % similar 1-(Phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine143141-23-535 % similar (9-Phenyl-9H-carbazol-2-yl)boronic acid1001911-63-233 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Phenylsulfonyl)-1H-indol-3-ylboronic acid129271-98-3

Elsewhere

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