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tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]piperazine-1-carboxylate

CAS: 1042917-53-2

Formula: C21H33BN2O6S

SMILES: CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)B1OC(C)(C)C(C)(C)O1

IUPAC: tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]piperazine-1-carboxylate

InChI: InChI=1S/C21H33BN2O6S/c1-19(2,3)28-18(25)23-12-14-24(15-13-23)31(26,27)17-10-8-16(9-11-17)22-29-20(4,5)21(6,7)30-22/h8-11H,12-15H2,1-7H3

Composition: C (55.76%), H (7.35%), B (2.39%), N (6.19%), O (21.22%), S (7.09%)

Molar Mass: 452.37

Atom Count: 64

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 452.215238
Formal Charge 0
FSP3 0.67
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 0
InChIKey SYBIHBXDDYAZBX-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 113.41
Topological Polar Surface Area 85.38
Polarizability 47.06
Ring Count 3
Rotatable Bond Count 4

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