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(3-{8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)boronic acid

(3-{8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)boronic acid

CAS: 1307859-67-1

Formula: C18H13BO2S

SMILES: OB(O)C1=CC=CC(=C1)C1=CC=CC2=C1SC1=C2C=CC=C1

IUPAC: (3-{8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)boronic acid

InChI: InChI=1S/C18H13BO2S/c20-19(21)13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-11,20-21H

Composition: C (71.08%), H (4.31%), B (3.55%), O (10.52%), S (10.54%)

Molar Mass: 304.17

Atom Count: 35

Heavy Atom Count: 22

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 304.072931
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey NLOHUARANQHPPJ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 85.31
Topological Polar Surface Area 40.46
Polarizability 38.39
Ring Count 4
Rotatable Bond Count 2

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