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5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate

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Name

5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate

EINECS 1312995-182-4
CAS No. 952340-39-5 Density N/A
PSA 117.15000 LogP 3.19940
Solubility N/A Melting Point N/A
Formula C7H9NOS.C7H8O3S Boiling Point 593.1 °C at 760 mmHg
Molecular Weight 327.425 Flash Point 312.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 952340-39-5 (5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate) Hazard Symbols N/A
Synonyms

4,5,6,7-Tetrahydrothieno[2,3-c]pyridine-2-onium PTSA;4-Methylbenzenesulfonic acid, 4,5,6,7,7α-pentahydro-5-azabenzo[β]thiophen-2-one;

Article Data 8

5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate Specification

The systematic name of 5,6,7,7α-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate is 5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate. With the CAS registry number 952340-39-5, it is also named as 4-Methylbenzenesulfonic acid, 4,5,6,7,7α-pentahydro-5-azabenzo[β]thiophen-2-one. In addition, its molecular formula is C7H9NOS.C7H8O3S and molecular weight is 327.42.

The other characteristics of 5,6,7,7α-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate can be summarized as: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 117.15 Å2; (7)Flash Point: 312.5 °C; (8)Enthalpy of Vaporization: 93 kJ/mol; (9)Boiling Point: 593.1 °C at 760 mmHg; (10)Vapour Pressure: 6.51E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: OS(=O)(=O)c1ccc(C)cc1.O=C1/C=C2/CNCCC2S1
(2)InChI: InChI=1/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h3,6,8H,1-2,4H2;2-5H,1H3,(H,8,9,10)
(3)InChIKey: FQNGDMMHUSPFOL-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h3,6,8H,1-2,4H2;2-5H,1H3,(H,8,9,10)
(5)Std. InChIKey: FQNGDMMHUSPFOL-UHFFFAOYSA-N

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