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18093-53-3 | 1,4-Naphthalenedione, 2-hydroxy-3-[3-[4-(phenylsulfonyl)phenyl]propyl]-
CAS No: 18093-53-3 Catalog No: AG0022HP MDL No:
Product Description
Catalog Number:
AG0022HP
Chemical Name:
1,4-Naphthalenedione, 2-hydroxy-3-[3-[4-(phenylsulfonyl)phenyl]propyl]-
CAS Number:
18093-53-3
Molecular Formula:
C25H20O5S
Molecular Weight:
432.4883
IUPAC Name:
3-[3-[4-(benzenesulfonyl)phenyl]propyl]-4-hydroxynaphthalene-1,2-dione
InChI:
InChI=1S/C25H20O5S/c26-23-20-10-4-5-11-21(20)24(27)25(28)22(23)12-6-7-17-13-15-19(16-14-17)31(29,30)18-8-2-1-3-9-18/h1-5,8-11,13-16,26H,6-7,12H2
InChI Key:
XJUPAWXOYXEMFM-UHFFFAOYSA-N
SMILES:
OC1=C(CCCc2ccc(cc2)S(=O)(=O)c2ccccc2)C(=O)c2c(C1=O)cccc2
NSC Number:
113453
Properties
Complexity:
807
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.103g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
432.49g/mol
Monoisotopic Mass:
432.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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