2-[4-(ethanesulfonyl)-2-nitrophenyl]azepane

2-[4-(ethanesulfonyl)-2-nitrophenyl]azepane

CAS: 942474-69-3

Formula: C14H20N2O4S

SMILES: CCS(=O)(=O)C1=CC(=C(C=C1)C1CCCCCN1)[N+]([O-])=O

IUPAC: 2-[4-(ethanesulfonyl)-2-nitrophenyl]azepane

InChI: InChI=1/C14H20N2O4S/c1-2-21(19,20)11-7-8-12(14(10-11)16(17)18)13-6-4-3-5-9-15-13/h7-8,10,13,15H,2-6,9H2,1H3

Composition: C (53.83%), H (6.45%), N (8.97%), O (20.49%), S (10.26%)

Molar Mass: 312.38

Atom Count: 41

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	312.114378306
Formal Charge	0
FSP3	0.57
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	YBKQRUPKLCTQQJ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	80.71
Topological Polar Surface Area	89.31
Polarizability	31.89
Ring Count	2
Rotatable Bond Count	4

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