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91903-72-9

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Basic Information
CAS No.: 91903-72-9
Name: METHYL 5-[(PHENYLSULFONYL)METHYL]-2-FUROATE
Molecular Structure:
Molecular Structure of 91903-72-9 (METHYL 5-[(PHENYLSULFONYL)METHYL]-2-FUROATE)
Formula: C13H12O5S
Molecular Weight: 280.301
Synonyms: 2-Furoicacid, 5-[(phenylsulfonyl)methyl]-, methyl ester (7CI);
Density: 1.318g/cm3
Boiling Point: 484.5 °C at 760 mmHg
Flash Point: 246.8 °C
PSA: 81.96000
LogP: 3.12090
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  • METHYL 5-[(PHENYLSULFONYL)METHYL]-2-FUROATE

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    METHYL 5-[(PHENYLSULFONYL)METHYL]-2-FUROATE

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Specification

The 2-Furancarboxylic acid,5-[(phenylsulfonyl)methyl]-, methyl ester, with CAS registry number 91903-72-9, has the systematic name of methyl 5-[(phenylsulfonyl)methyl]furan-2-carboxylate. Besides this, it is also called Methyl 5-[(phenylsulfonyl)methyl]-2-furoate. And the chemical formula of this chemical is C13H12O5S.

Physical properties of 2-Furancarboxylic acid,5-[(phenylsulfonyl)methyl]-, methyl ester: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.19; (6)ACD/BCF (pH 7.4): 4.19; (7)ACD/KOC (pH 5.5): 97.12; (8)ACD/KOC (pH 7.4): 97.12; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 81.96 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 68.5 cm3; (15)Molar Volume: 212.6 cm3; (16)Polarizability: 27.15×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.318 g/cm3; (19)Flash Point: 246.8 °C; (20)Enthalpy of Vaporization: 74.99 kJ/mol; (21)Boiling Point: 484.5 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1)Cc2oc(C(=O)OC)cc2
(2)InChI: InChI=1/C13H12O5S/c1-17-13(14)12-8-7-10(18-12)9-19(15,16)11-5-3-2-4-6-11/h2-8H,9H2,1H3
(3)InChIKey: ZBQTVMXADXLQBU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H12O5S/c1-17-13(14)12-8-7-10(18-12)9-19(15,16)11-5-3-2-4-6-11/h2-8H,9H2,1H3
(5)Std. InChIKey: ZBQTVMXADXLQBU-UHFFFAOYSA-N