bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)

C16H16Br2NiO8S4 — CID 23326300

IUPACbis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)
SMILESO=S([O-])(=S)OCCOc1ccc(Br)cc1.O=S([O-])(=S)OCCOc1ccc(Br)cc1.[Ni+2]
InChIInChI=1S/2C8H9BrO4S2.Ni/c2*9-7-1-3-8(4-2-7)12-5-6-13-15(10,11)14;/h2*1-4H,5-6H2,(H,10,11,14);/q;;+2/p-2
InChIKeyWLYLTROTOGHALV-UHFFFAOYSA-L
MW683.07 g/mol
LogP3.27
Rot. Bonds10

About bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)

bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+) (PubChem CID 23326300) has the molecular formula C16H16Br2NiO8S4 and a molecular weight of 683.07 g/mol. Its IUPAC name is bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+).

Molecular Properties

Compound Namebis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)
PubChem CID23326300
Molecular FormulaC16H16Br2NiO8S4
Molecular Weight683.07 g/mol
Exact Mass679.74
IUPAC Namebis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)
SMILESO=S([O-])(=S)OCCOc1ccc(Br)cc1.O=S([O-])(=S)OCCOc1ccc(Br)cc1.[Ni+2]
InChIInChI=1S/2C8H9BrO4S2.Ni/c2*9-7-1-3-8(4-2-7)12-5-6-13-15(10,11)14;/h2*1-4H,5-6H2,(H,10,11,14);/q;;+2/p-2
InChIKeyWLYLTROTOGHALV-UHFFFAOYSA-L
XLogP3.27
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.07
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 4-bromobenzenesulfonate
CID 139894259
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
2-[4-(2-sulfamoyloxyethoxy)phenoxy]ethyl sulfamate
CID 54391670
1-bromo-4-[2-[2-(bromomethoxy)ethoxy]ethoxy]benzene
CID 172635256
1-bromo-4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 146502116
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
2-(4-bromophenoxy)ethylsulfanyl hydrogen sulfate
CID 67944999
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide
CID 142055492
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
CID 59330896

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)?
The IUPAC name of bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+) (CID 23326300) is bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+).
What is the SMILES notation for bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)?
The canonical SMILES for bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+) is O=S([O-])(=S)OCCOc1ccc(Br)cc1.O=S([O-])(=S)OCCOc1ccc(Br)cc1.[Ni+2].
What is the InChIKey of bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)?
The InChIKey is WLYLTROTOGHALV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H9BrO4S2.Ni/c2*9-7-1-3-8(4-2-7)12-5-6-13-15(10,11)14;/h2*1-4H,5-6H2,(H,10,11,14);/q;;+2/p-2.
What are the key properties of bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)?
bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+) has a molecular weight of 683.07 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+) is sourced from PubChem (CID 23326300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).