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887593-70-6 | 1-Azetidinecarboxylicacid, 3-[(2-cyanophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS No: 887593-70-6 Catalog No: AG004B9X MDL No:
Product Description
Catalog Number:
AG004B9X
Chemical Name:
1-Azetidinecarboxylicacid, 3-[(2-cyanophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS Number:
887593-70-6
Molecular Formula:
C15H18N2O4S
Molecular Weight:
322.3794
IUPAC Name:
tert-butyl 3-(2-cyanophenyl)sulfonylazetidine-1-carboxylate
InChI:
InChI=1S/C15H18N2O4S/c1-15(2,3)21-14(18)17-9-12(10-17)22(19,20)13-7-5-4-6-11(13)8-16/h4-7,12H,9-10H2,1-3H3
InChI Key:
UCQGEQVQEKKJRE-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1S(=O)(=O)C1CN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
573
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.099g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
322.379g/mol
Monoisotopic Mass:
322.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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