1,5-bis(3-bromobenzenesulfonyl)-1,5-diazocane

1,5-bis(3-bromobenzenesulfonyl)-1,5-diazocane

CAS: 1133116-31-0

Formula: C18H20Br2N2O4S2

SMILES: BrC1=CC(=CC=C1)S(=O)(=O)N1CCCN(CCC1)S(=O)(=O)C1=CC(Br)=CC=C1

IUPAC: 1,5-bis(3-bromobenzenesulfonyl)-1,5-diazocane

InChI: InChI=1S/C18H20Br2N2O4S2/c19-15-5-1-7-17(13-15)27(23,24)21-9-3-11-22(12-4-10-21)28(25,26)18-8-2-6-16(20)14-18/h1-2,5-8,13-14H,3-4,9-12H2

Composition: C (39.15%), H (3.65%), Br (28.94%), N (5.07%), O (11.59%), S (11.61%)

Molar Mass: 552.3

Atom Count: 48

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	549.923125
Formal Charge	0
FSP3	0.33
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	XUBSPPCOKWQFGT-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	117.06
Topological Polar Surface Area	74.76
Polarizability	46.59
Ring Count	3
Rotatable Bond Count	2

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