CAS 942474-61-5|8-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane|8-[4-(Ethylsulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane|8-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-diox...

General Information

Structure

Molecular Formula

C₁₅H₂₀N₂O₆S

Molecular Mass

356.3941

Exact Mass

356.10420737

Charge

InChI

InChI=1S/C15H20N2O6S/c1-2-24(20,21)12-3-4-13(14(11-12)17(18)19)16-7-5-15(6-8-16)22-9-10-23-15/h3-4,11H,2,5-10H2,1H3

InChIKey

IXDCEECUTHVXMF-UHFFFAOYSA-N

Canonic Smiles

CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC2(CC1)OCCO2

Isomeric Smiles

c1c(cc(c(c1)N1CCC2(CC1)OCCO2)[N+](=O)[O-])S(=O)(=O)CC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.03437

LogD (pH = 7.4)

2.03437

Log P

2.03437

Molar Refractivity

88.3783

Polarizability

34.11309

Polar Surface Area

101.66

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

8-[4-(Ethylsulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-5-(ethylsulphonyl)nitrobenzene8-[4-(Ethylsulphonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-3-nitrophenyl ethyl sulphone

IUPAC Traditional name

8-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane

IUPAC name

8-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane

Names and Identifiers

Registration numbers

PubChem SID

160985285

PubChem CID

26597619

MDL Number

MFCD08692399