4-[(4-CHLOROPHENYL)SULFONYL]-3-METHYLTHIOPHENE-2-CARBOXYLIC ACID

The 2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl-, with CAS registry number 175137-65-2, has the systematic name of 4-[(4-chlorophenyl)sulfonyl]-3-methylthiophene-2-carboxylic acid. And the chemical formula of this chemical is C₁₂H₉ClO₄S₂.

Physical properties of 2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl-: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.98; (8)ACD/KOC (pH 7.4): 1.44; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 97.06 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 74.14 cm³; (15)Molar Volume: 208 cm³; (16)Polarizability: 29.39×10^-24cm³; (17)Surface Tension: 59.5 dyne/cm; (18)Density: 1.522 g/cm³; (19)Flash Point: 281.3 °C; (20)Enthalpy of Vaporization: 86.25 kJ/mol; (21)Boiling Point: 541.6 °C at 760 mmHg; (22)Vapour Pressure: 1.46E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. 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)(c1c(c(sc1)C(=O)O)C)c2ccc(Cl)cc2
(2)InChI: InChI=1/C12H9ClO4S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,15)
(3)InChIKey: WZQQSJVPCVCQKE-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C12H9ClO4S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,15)
(5)Std. InChIKey: WZQQSJVPCVCQKE-UHFFFAOYSA-N