4-{[1-(2,4-dichlorobenzenesulfonyl)-3-hydroxyazetidin-3-yl]methoxy}-2-fluorobenzonitrile

4-{[1-(2,4-dichlorobenzenesulfonyl)-3-hydroxyazetidin-3-yl]methoxy}-2-fluorobenzonitrile

CAS: 1669444-50-1

Formula: C17H13Cl2FN2O4S

SMILES: OC1(COC2=CC(F)=C(C=C2)C#N)CN(C1)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1

IUPAC: 4-{[1-(2,4-dichlorobenzenesulfonyl)-3-hydroxyazetidin-3-yl]methoxy}-2-fluorobenzonitrile

InChI: InChI=1S/C17H13Cl2FN2O4S/c18-12-2-4-16(14(19)5-12)27(24,25)22-8-17(23,9-22)10-26-13-3-1-11(7-21)15(20)6-13/h1-6,23H,8-10H2

Composition: C (47.35%), H (3.04%), Cl (16.44%), F (4.41%), N (6.50%), O (14.84%), S (7.43%)

Molar Mass: 431.26

Atom Count: 40

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	429.9957116
Formal Charge	0
FSP3	0.24
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	RZAIRBXIVAVGHE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	97.99
Topological Polar Surface Area	90.63
Polarizability	38.65
Ring Count	3
Rotatable Bond Count	4

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