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3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide

3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide

CAS: 1313738-90-7

Formula: C21H12F3NO6S

SMILES: OC1=C(O)C(=CC2=C1C(=O)C1=C(C=CC=C1)C2=O)S(=O)(=O)NC1=CC=C(C=C1)C(F)(F)F

IUPAC: 3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]-9,10-dihydroanthracene-2-sulfonamide

InChI: InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H

Composition: C (54.43%), H (2.61%), F (12.30%), N (3.02%), O (20.72%), S (6.92%)

Molar Mass: 463.38

Atom Count: 44

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 463.033742773
Formal Charge 0
FSP3 0.05
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 3
InChIKey XKVNBCMGEUDKNP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 107.92
Topological Polar Surface Area 120.77
Polarizability 40.6
Ring Count 4
Rotatable Bond Count 3

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