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4-{2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxymethyl}benzoic acid

4-{2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxymethyl}benzoic acid

Formula: C19H13BrN2O5S

SMILES: OC(=O)C1=CC=C(COC2=CC=C(C=C3C(=O)NC(=S)NC3=O)C=C2Br)C=C1

IUPAC: 4-({2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy}methyl)benzoic acid

InChI: InChI=1S/C19H13BrN2O5S/c20-14-8-11(7-13-16(23)21-19(28)22-17(13)24)3-6-15(14)27-9-10-1-4-12(5-2-10)18(25)26/h1-8H,9H2,(H,25,26)(H2,21,22,23,24,28)

Composition: C (49.47%), H (2.84%), Br (17.32%), N (6.07%), O (17.34%), S (6.95%)

Molar Mass: 461.29

Atom Count: 41

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 459.972856
Formal Charge 0
FSP3 0.05
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey QTWYKXQJIRORSB-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 110.07
Topological Polar Surface Area 104.73
Polarizability 41.72
Ring Count 3
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C19H13BrN2O5S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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