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2548-44-9

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Basic Information
CAS No.: 2548-44-9
Name: m-(Phenylsulfonyl)benzoic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 2548-44-9 (m-(Phenylsulfonyl)benzoic acid)
Formula: C13H10O4S
Molecular Weight: 262.286
Synonyms: Benzoicacid, m-(phenylsulfonyl)- (6CI,7CI,8CI);NSC43055;m-Phenylsulfonylbenzoic acid;
Density: 1.378 g/cm3
Boiling Point: 506.4 °C at 760 mmHg
Flash Point: 260.1 °C
PSA: 79.82000
LogP: 3.29840
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Specification

The Benzoic acid,3-(phenylsulfonyl)-, also known as 3-(Phenylsulfonyl)benzoic acid, is the organic compound with the formula C13H10O4S. With the CAS registry number 2548-44-9, its IUPAC name is 3-(benzenesulfonyl)benzoic acid.

Physical properties of Benzoic acid,3-(phenylsulfonyl)-: (1)ACD/LogP: 2.48; (2)ACD/LogD (pH 5.5): 0.58; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 6.69; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.616; (11)Molar Refractivity: 66.55 cm3; (12)Molar Volume: 190.3 cm3; (13)Surface Tension: 54.6 dyne/cm; (14)Density: 1.378 g/cm3; (15)Flash Point: 260.1 °C; (16)Enthalpy of Vaporization: 81.74 kJ/mol; (17)Boiling Point: 506.4 °C at 760 mmHg; (18)Vapour Pressure: 4.45E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
(2)InChI: InChI=1S/C13H10O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-9H,(H,14,15)
(3)InChIKey: MAVYXMCSVGUDEZ-UHFFFAOYSA-N