1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 140750
• Molecular Formular: C20H22BNO4S
• Molecular Mass: 383.26898
• Monoisotopic Mass: 383.13625959
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)17-14-22(18-13-9-8-12-16(17)18)27(23,24)15-10-6-5-7-11-15/h5-14H,1-4H3
• InChIKey: OMZLHWZHHPAZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 1-(Phenylsulfonyl)-3-indoleboronic acid pinacol ester; 1-(Phenylsulfonyl)-3-indolylboronic acid pinacol ester; 1-(苯磺酰基)-3-吲哚硼酸频哪醇酯; 1-(苯基磺酰)-3-吲哚基硼酸频哪醇酯

Database IDs

• CAS Number: 870717-93-4
• MDL Number: MFCD08276778
• PubChem SID: 24884024; 162234990
• PubChem CID: 16217945

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2398
• LogD (pH = 7.4): 5.2398
• Log P: 5.2398
• Molar Refractivity: 99.8199 cm^3
• Polarizability: 42.935143 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 120-125 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H22BNO4S

DETAILS

Sigma Aldrich - 654280

Packaging
1, 5 g in glass bottle