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| CAS No.: | 129271-98-3 |
|---|---|
| Name: | 1-(PHENYLSULFONYL)-1H-INDOL-3-YLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C14H12BNO4S |
| Molecular Weight: | 301.131 |
| Synonyms: | Boronic acid, [1-(phenylsulfonyl)-1H-indol-3-yl]-(9CI);1-(Phenylsulfonyl)-indol-3-ylboronic acid;1-Benzenesulfonyl-1H-indol-3-ylboronic acid;1-Benzenesulfonyl-1H-indole-3-boronic acid;1-Phenylsulfonyl-1H-indole-3-boronic acid;[1-(Phenylsulfonyl)-1H-indol-3-yl]boronic acid; |
| Density: | 1.35 g/cm3 |
| Melting Point: | 144 °C |
| Boiling Point: | 581.384 °C at 760 mmHg |
| Flash Point: | 305.41 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 87.91000 |
| LogP: | 1.63890 |
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Specification
The IUPAC name of Boronic acid, B-[1-(phenylsulfonyl)-1H-indol-3-yl]- is [1-(benzenesulfonyl)indol-3-yl]boronic acid. With the CAS registry number 129271-98-3, it is also named as 1-(Phenylsulfonyl)-indol-3-ylboronic acid. The product's categories are Boronic Acids; Boronic Acids; Boronic Acids and Derivatives; Heteroaryl. In addition, its molecular formula is C14H12BNO4S and molecular weight is 301.13.
The other characteristics of Boronic acid, B-[1-(phenylsulfonyl)-1H-indol-3-yl]- can be summarized as: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.505; (4)ACD/LogD (pH 7.4): 2.405; (5)ACD/BCF (pH 5.5): 47.183; (6)ACD/BCF (pH 7.4): 37.475; (7)ACD/KOC (pH 5.5): 548.66; (8)ACD/KOC (pH 7.4): 435.775; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 87.91 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 79.666 cm3; (15)Molar Volume: 223.089 cm3; (16)Polarizability: 31.582×10-24cm3; (17)Surface Tension: 55.716 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 305.41 °C; (20)Melting Point: 144 °C; (21)Enthalpy of Vaporization: 91.451 kJ/mol; (22)Boiling Point: 581.384 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing. Moreover, please avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1cn(c2c1cccc2)S(=O)(=O)c3ccccc3)(O)O
(2)InChI: InChI=1/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
(3)InChIKey: YKTZLHLBQGCFQX-UHFFFAOYAF
(4)Std. 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
(5)Std. InChIKey: YKTZLHLBQGCFQX-UHFFFAOYSA-N