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674781-37-4 | 2H-Thiopyran-4-ol, tetrahydro-, 3-nitrobenzoate
CAS No: 674781-37-4 Catalog No: AG006G8X MDL No:
Product Description
Catalog Number:
AG006G8X
Chemical Name:
2H-Thiopyran-4-ol, tetrahydro-, 3-nitrobenzoate
CAS Number:
674781-37-4
Molecular Formula:
C12H15NO5S
Molecular Weight:
285.3162
IUPAC Name:
3-nitrobenzoic acid;thian-4-ol
InChI:
InChI=1S/C7H5NO4.C5H10OS/c9-7(10)5-2-1-3-6(4-5)8(11)12;6-5-1-3-7-4-2-5/h1-4H,(H,9,10);5-6H,1-4H2
InChI Key:
GRJBCUGIZDWUFV-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)[N+](=O)[O-].OC1CCSCC1
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.067g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
285.314g/mol
Monoisotopic Mass:
285.067g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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