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Home > Nitro Compounds > 88331-46-8
88331-46-8 | 2H-1-Benzopyran-2-one, 4,7-dihydroxy-3-[(4-nitrophenyl)thio]-
CAS No: 88331-46-8 Catalog No: AG0047CX MDL No:
Product Description
Catalog Number:
AG0047CX
Chemical Name:
2H-1-Benzopyran-2-one, 4,7-dihydroxy-3-[(4-nitrophenyl)thio]-
CAS Number:
88331-46-8
Molecular Formula:
C15H9NO6S
Molecular Weight:
331.3001
IUPAC Name:
4,7-dihydroxy-3-(4-nitrophenyl)sulfanylchromen-2-one
InChI:
InChI=1S/C15H9NO6S/c17-9-3-6-11-12(7-9)22-15(19)14(13(11)18)23-10-4-1-8(2-5-10)16(20)21/h1-7,17-18H
InChI Key:
XCOFIZBNWOANLP-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)oc(=O)c(c2O)Sc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.015g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
331.298g/mol
Monoisotopic Mass:
331.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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