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8,8-dioxo-8??-thiatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6,10,12-hexaene-5,11-dicarboxylic acid

8,8-dioxo-8??-thiatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6,10,12-hexaene-5,11-dicarboxylic acid

CAS: 23613-32-3

Formula: C14H8O6S

SMILES: OC(=O)C1=CC2=C(C=C1)C1=CC=C(C=C1S2(=O)=O)C(O)=O

IUPAC: 8,8-dioxo-8??-thiatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6,10,12-hexaene-5,11-dicarboxylic acid

InChI: InChI=1S/C14H8O6S/c15-13(16)7-1-3-9-10-4-2-8(14(17)18)6-12(10)21(19,20)11(9)5-7/h1-6H,(H,15,16)(H,17,18)

Composition: C (55.26%), H (2.65%), O (31.55%), S (10.54%)

Molar Mass: 304.27

Atom Count: 29

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 304.004159152
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey VDTYKOULMJJKGX-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 73.18
Topological Polar Surface Area 108.74
Polarizability 29.72
Ring Count 3
Rotatable Bond Count 2

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