2-(tert-butylaMino)sulfonyl-phenylboronic acid pinacol ester

HCID 57469585

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Basic information

CAS: 1260231-89-7
Standard SMILES: CC(C)(C)NS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIKey: FXHJZFAZENHBOW-UHFFFAOYSA-N
Molecular formula: C16H26BNO4S
Average molar mass: 339.3 g/mol
Monoisotopic mass: 339.16755971

Names & identifiers

Preferred name: 2-(tert-butylaMino)sulfonyl-phenylboronic acid pinacol ester
IUPAC: N-tert-butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
English name: 2-(tert-butylaMino)sulfonyl-phenylboronic acid pinacol ester
Molecular formula: C16H26BNO4S
Molecular weight: 339.26

Names & synonyms

1260231-89-72-(tert-butylaMino)sulfonyl-phenylboronic acid pinacol esterN-(tert-Butyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamideN-tert-butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide3-hydroxy-2,3-dimethylbutan-2-yl hydrogen (2-(N-(tert-butyl)sulfamoyl)phenyl)boronateSCHEMBL651393FXHJZFAZENHBOW-UHFFFAOYSA-NDTXSID001125510N-t-Butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamideWS-01932DB-250782D86834

Show more names

2-(tert-butylaMino)sulfonyl-phenylboronic acid picol esterBenzenesulfonamide, N-(1,1-dimethylethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

N-(1,1-Dimethylethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamideN-t-butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzenesulfonamideN-t-butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene sulfonamideN-tert-Butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide

Database identifiers

CAS: 1260231-89-7
PubChem CID: 57469585
DTXSID: DTXSID001125510

Properties

Computed structural properties

Topological polar surface area: 73 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 517

Physicochemical properties

form: solid
InChI: 1S/C16H26BNO4S/c1-14(2,3)18-23(19,20)13-11-9-8-10-12(13)17-21-15(4,5)16(6,7)22-17/h8-11,18H,1-7H3
InChIKey: FXHJZFAZENHBOW-UHFFFAOYSA-N
SMILES: CC1(C)C(C)(C)OB(C2=CC=CC=C2S(=O)(NC(C)(C)C)=O)O1
UNSPSC Code: 12352111 · 12352111
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313