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ethyl 2-({6-[(benzenesulfonyl)methyl]-2-phenylpyrimidin-4-yl}sulfanyl)acetate

ethyl 2-({6-[(benzenesulfonyl)methyl]-2-phenylpyrimidin-4-yl}sulfanyl)acetate

CAS: 303147-42-4

Formula: C21H20N2O4S2

SMILES: CCOC(=O)CSC1=CC(CS(=O)(=O)C2=CC=CC=C2)=NC(=N1)C1=CC=CC=C1

IUPAC: ethyl 2-({6-[(benzenesulfonyl)methyl]-2-phenylpyrimidin-4-yl}sulfanyl)acetate

InChI: InChI=1S/C21H20N2O4S2/c1-2-27-20(24)14-28-19-13-17(15-29(25,26)18-11-7-4-8-12-18)22-21(23-19)16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3

Composition: C (58.86%), H (4.70%), N (6.54%), O (14.93%), S (14.96%)

Molar Mass: 428.52

Atom Count: 49

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 428.08644948
Formal Charge 0
FSP3 0.19
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 0
InChIKey WHIZVSTUOILHHT-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 124.8
Topological Polar Surface Area 86.22
Polarizability 45.58
Ring Count 3
Rotatable Bond Count 9

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 303147-42-4 $51.35-$86.31$51.35$63.37$86.31
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