-
Name
5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate
- EINECS 1312995-182-4
- CAS No. 952340-39-5
- Article Data8
- CAS DataBase
- Density
- Solubility
- Melting Point
- Formula C7H9NOS.C7H8O3S
- Boiling Point 593.1 °C at 760 mmHg
- Molecular Weight 327.425
- Flash Point 312.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- 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;
- PSA 117.15000
- LogP 3.19940
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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