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Home > Nitro Compounds > 898778-31-9
898778-31-9 | 5-(1,3-DIOXOLAN-2-YL)-2-(3-NITROBENZOYL)THIOPHENE
CAS No: 898778-31-9 Catalog No: AG00GXNR MDL No:
Product Description
Catalog Number:
AG00GXNR
Chemical Name:
5-(1,3-DIOXOLAN-2-YL)-2-(3-NITROBENZOYL)THIOPHENE
CAS Number:
898778-31-9
Molecular Formula:
C14H11NO5S
Molecular Weight:
305.3058
IUPAC Name:
[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-(3-nitrophenyl)methanone
InChI:
InChI=1S/C14H11NO5S/c16-13(9-2-1-3-10(8-9)15(17)18)11-4-5-12(21-11)14-19-6-7-20-14/h1-5,8,14H,6-7H2
InChI Key:
WLXAGRDLMUQXMH-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)[N+](=O)[O-])c1ccc(s1)C1OCCO1
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.036g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
305.304g/mol
Monoisotopic Mass:
305.036g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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