CAS 129271-98-3 1-(phenylsulfonyl)-1H-indol-3-ylboronic acid (HCID 2776217)

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Basic information

CAS: 129271-98-3
Standard SMILES: O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21
InChIKey: YKTZLHLBQGCFQX-UHFFFAOYSA-N
Molecular formula: C14H12BNO4S
Average molar mass: 301.1 g/mol
Monoisotopic mass: 301.0580092

Names & identifiers

Preferred name: 1-(phenylsulfonyl)-1H-indol-3-ylboronic acid
IUPAC: [1-(benzenesulfonyl)indol-3-yl]boronic acid
English name: 1-(Phenylsulfonyl)-1H-indol-3-ylboronic acid
Molecular formula: C14H12BNO4S
Molecular weight: 301.13

Names & synonyms

1-(phenylsulfonyl)-1H-indol-3-ylboronic acidRefChem:428282696-122-2129271-98-3(1-(Phenylsulfonyl)-1H-indol-3-yl)boronic acid1-(Phenylsulfonyl)-3-indoleboronic acid[1-(benzenesulfonyl)indol-3-yl]boronic AcidMFCD026818921-(Phenylsulphonyl)-1H-indole-3-boronic acidBoronic acid, B-[1-(phenylsulfonyl)-1H-indol-3-yl]-1-(PHENYLSULFONYL)-1H-INDOLE-3-BORONIC ACID1-PHENYLSULFONYLINDOLE-3-BORONIC ACID

Show more names

1-phenylsulphonyl-1H-indol-ylboronicacid1-(Phenylsulfonyl)-3-indolylboronic acid1-Benzenesulfonyl-1H-indole-3-boronic acid3-(1-Benzenesulfonyl-1H-indole)boronic acid[1-(benzenesulfonyl)-3-indolyl]boronic acid

[1-(benzenesulfonyl)-1H-indol-3-yl]boronic acid1-(Phenylsulfonyl)-1H-lndole-3-boronic acidakos brn-03961-phenylsulphonylindole-3-boronic acid1-(phenylsulfonyl)-3-indoleboronic aci&1-(phenylsulphonyl)-1h-indole-3-boronic acid 97%SCHEMBL819444Boronic acid, [1-(phenylsulfonyl)-1H-indol-3-yl]-

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 87.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 458

Physicochemical properties

Melting point: 144 °C · 144 °C (dec.)(lit.)
Boiling point: 581.4 · 581.4±60.0 °C(Predicted)
Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 7.98 · 7.98±0.30(Predicted)
form: powder
color: Off-white to pale pink
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
InChIKey: YKTZLHLBQGCFQX-UHFFFAOYSA-N
SMILES: OB(O)c1cn(c2ccccc12)S(=O)(=O)c3ccccc3
CAS DataBase Reference: 129271 · 129271-98-3(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.