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CAS No.: | 1788-08-5 |
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Name: | 4-Ethynylbenzenesulfonamide |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C8H7NO2S |
Molecular Weight: | 181.215 |
Synonyms: | Benzenesulfonamide,p-ethynyl- (7CI);4-Ethynylbenzenesulfonamide;benzenesulfonamide, 4-ethynyl-; |
Density: | 1.38 g/cm3 |
Melting Point: | 178.0 to 182.0 °C |
Boiling Point: | 338.2 °C at 760 mmHg |
Flash Point: | 158.4 °C |
PSA: | 68.54000 |
LogP: | 2.09640 |
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The Benzenesulfonamide,4-ethynyl-, with the CAS registry number 1788-08-5, has the systematic name of 4-ethynylbenzenesulfonamide. It belongs to the product category of Sulfonamide. And the molecular formula of the chemical is C8H7NO2S.
The characteristics of Benzenesulfonamide,4-ethynyl- are as followings: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 0.51; (5)ACD/BCF (pH 5.5): 1.43; (6)ACD/BCF (pH 7.4): 1.43; (7)ACD/KOC (pH 5.5): 44.99; (8)ACD/KOC (pH 7.4): 44.85; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.54 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 46.25 cm3; (15)Molar Volume: 131.1 cm3; (16)Polarizability: 18.33×10-24cm3; (17)Surface Tension: 63.9 dyne/cm; (18)Density: 1.38 g/cm3; (19)Flash Point: 158.4 °C; (20)Enthalpy of Vaporization: 58.16 kJ/mol; (21)Boiling Point: 338.2 °C at 760 mmHg; (22)Vapour Pressure: 9.96E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C#Cc1ccc(cc1)S(=O)(=O)N
(2)InChI: InChI=1/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11)
(3)InChIKey: OQPUCENNUFNCQO-UHFFFAOYAY