1-(PHENYLSULFONYL)PYRROLE

The 1H-Pyrrole,1-(phenylsulfonyl)-, with CAS registry number 16851-82-4, belongs to the following product categories: (1)Pyrroles & Indoles; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Pyrroles. It has the systematic name of 1-(phenylsulfonyl)-1H-pyrrole. This chemical is a kind of beige to light brown crystals or cryst. powder. And the chemical formula of this chemical is C₁₀H₉NO₂S.

Physical properties of 1H-Pyrrole,1-(phenylsulfonyl)-: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.34; (6)ACD/BCF (pH 7.4): 31.34; (7)ACD/KOC (pH 5.5): 409.78; (8)ACD/KOC (pH 7.4): 409.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.45 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 57.24 cm³; (15)Molar Volume: 167.6 cm³; (16)Polarizability: 22.69×10^-24cm³; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 176.9 °C; (20)Enthalpy of Vaporization: 61.57 kJ/mol; (21)Boiling Point: 368.9 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by benzenesulfonyl chloride and pyrrole. This reaction will need reagent NaOH.

When you are using this chemical, please be cautious about it as the following:
The 1H-Pyrrole,1-(phenylsulfonyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1)n2cccc2
(2)InChI: InChI=1/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
(3)InChIKey: PPPXRIUHKCOOMU-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
(5)Std. InChIKey: PPPXRIUHKCOOMU-UHFFFAOYSA-N