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Home > Pyridines > 952340-39-5
952340-39-5 | 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate
CAS No: 952340-39-5 Catalog No: AG003M93 MDL No:MFCD12407185
Product Description
Catalog Number:
AG003M93
Chemical Name:
5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate
CAS Number:
952340-39-5
Molecular Formula:
C14H17NO4S2
Molecular Weight:
327.4191
MDL Number:
MFCD12407185
IUPAC Name:
5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid
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)
InChI Key:
FQNGDMMHUSPFOL-UHFFFAOYSA-N
SMILES:
O=C1C=C2C(S1)CCNC2.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.06g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
327.413g/mol
Monoisotopic Mass:
327.06g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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