| Specification: |
This chemical is called 5-Bromo-2-methylbenzenesulfonyl chloride, and it can also be named as Benzenesulfonyl chloride, 5-bromo-2-methyl-. With the molecular formula of C7H6BrClO2S, its molecular weight is 269.54. In addition, the CAS registry number 69321-56-8.
Other characteristics of the 5-Bromo-2-methylbenzenesulfonyl chloride can be summarised as followings: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 42.52 Å2; (7)Index of Refraction: 1.579; (8)Molar Refractivity: 52.74 cm3; (9)Molar Volume: 158.5 cm3; (10)Polarizability: 20.9×10-24cm3; (11)Surface Tension: 45.3 dyne/cm; (12)Density: 1.7 g/cm3; (13)Flash Point: 155.2 °C; (14)Enthalpy of Vaporization: 55.3 kJ/mol; (15)Boiling Point: 333.1 °C at 760 mmHg; (16)Vapour Pressure: 0.000271 mmHg at 25°C; (17)XLogP3-AA: 3; (18)H-Bond Acceptor: 2; (19)Rotatable Bond Count: 1; (20)Exact Mass: 267.89604; (21)MonoIsotopic Mass: 267.89604; (22)Topological Polar Surface Area: 42.5; (23)Heavy Atom Count: 12; (24)Formal Charge: 0; (25)Complexity: 247; (26)Isotope Atom Count: 0; (27)Defined Atom StereoCenter Count: 0; (28)Undefined Atom StereoCenter Count: 0; (29)Defined Bond StereoCenter Count: 0; (30)Undefined Bond StereoCenter Count: 0; (31)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(c(cc1)C)S(Cl)(=O)=O
(2)InChI: InChI=1/C7H6BrClO2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3
(3)InChIKey: OYSAFEFFWRNQJF-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C7H6BrClO2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3
(5)Std. InChIKey: OYSAFEFFWRNQJF-UHFFFAOYSA-N
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