Name: 3-[4-(METHYLSULFONYL)PHENYL]PROPANOIC ACID
SKU: 387350-46-1

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Basic Information

Molecular Structure:
CAS No.:	387350-46-1
Name:	3-[4-(METHYLSULFONYL)PHENYL]PROPANOIC ACID

Formula:	C₁₀H₁₂O₄S
Molecular Weight:	228.269
Synonyms:	3-[4-(Methylsulfonyl)phenyl]propanoicacid;4-Methylsulfonylbenzenepropanoic acid;
Density:	1.303 g/cm³
Melting Point:	170-172°C
Boiling Point:	446.9 °C at 760 mmHg
Flash Point:	224.1 °C
Hazard Symbols:	Xi
PSA:	79.82000
LogP:	2.18810

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Specification

The Benzenepropanoic acid,4-(methylsulfonyl)-, with CAS registry number 387350-46-1, has the systematic name of 3-[4-(methylsulfonyl)phenyl]propanoic acid. And the chemical formula of this chemical is C₁₀H₁₂O₄S. Its molecular weight is 228.2649.

Physical properties of Benzenepropanoic acid,4-(methylsulfonyl)-: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -2.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.82 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 55.73 cm³; (15)Molar Volume: 175.1 cm³; (16)Polarizability: 22.09×10^-24cm³; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.303 g/cm³; (19)Flash Point: 224.1 °C; (20)Enthalpy of Vaporization: 74.31 kJ/mol; (21)Boiling Point: 446.9 °C at 760 mmHg; (22)Vapour Pressure: 9.03E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)CCC(=O)O)C
(2)InChI: InChI=1/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
(3)InChIKey: ZZZBVBATZOAPQB-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
(5)Std. InChIKey: ZZZBVBATZOAPQB-UHFFFAOYSA-N