benzenesulfonate;nickel(2+);hexahydrate

C12H22NiO12S2 — CID 56924537

IUPACbenzenesulfonate;nickel(2+);hexahydrate
SMILESO.O.O.O.O.O.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ni+2]
InChIInChI=1S/2C6H6O3S.Ni.6H2O/c2*7-10(8,9)6-4-2-1-3-5-6;;;;;;;/h2*1-5H,(H,7,8,9);;6*1H2/q;;+2;;;;;;/p-2
InChIKeyXFWCDQMDZATIEY-UHFFFAOYSA-L
MW481.12 g/mol
LogP-3.77
Rot. Bonds2

About benzenesulfonate;nickel(2+);hexahydrate

benzenesulfonate;nickel(2+);hexahydrate (PubChem CID 56924537) has the molecular formula C12H22NiO12S2 and a molecular weight of 481.12 g/mol. Its IUPAC name is benzenesulfonate;nickel(2+);hexahydrate.

Molecular Properties

Compound Namebenzenesulfonate;nickel(2+);hexahydrate
PubChem CID56924537
Molecular FormulaC12H22NiO12S2
Molecular Weight481.12 g/mol
Exact Mass479.99
IUPAC Namebenzenesulfonate;nickel(2+);hexahydrate
SMILESO.O.O.O.O.O.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ni+2]
InChIInChI=1S/2C6H6O3S.Ni.6H2O/c2*7-10(8,9)6-4-2-1-3-5-6;;;;;;;/h2*1-5H,(H,7,8,9);;6*1H2/q;;+2;;;;;;/p-2
InChIKeyXFWCDQMDZATIEY-UHFFFAOYSA-L
XLogP-3.77
TPSA303.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.12
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 21150224
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CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
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CID 157453988
benzenesulfonate;ethane
CID 91434520
lithium;benzenesulfonate;pentafluoro-λ5-phosphane
CID 157098651
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CID 87671613
benzenesulfonate;diphenylphosphane;mercury(1+)
CID 88837367
sodium;benzenesulfonate;fluoroethene
CID 159746801
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CID 173423986

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;nickel(2+);hexahydrate?
The IUPAC name of benzenesulfonate;nickel(2+);hexahydrate (CID 56924537) is benzenesulfonate;nickel(2+);hexahydrate.
What is the SMILES notation for benzenesulfonate;nickel(2+);hexahydrate?
The canonical SMILES for benzenesulfonate;nickel(2+);hexahydrate is O.O.O.O.O.O.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.[Ni+2].
What is the InChIKey of benzenesulfonate;nickel(2+);hexahydrate?
The InChIKey is XFWCDQMDZATIEY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6O3S.Ni.6H2O/c2*7-10(8,9)6-4-2-1-3-5-6;;;;;;;/h2*1-5H,(H,7,8,9);;6*1H2/q;;+2;;;;;;/p-2.
What are the key properties of benzenesulfonate;nickel(2+);hexahydrate?
benzenesulfonate;nickel(2+);hexahydrate has a molecular weight of 481.12 g/mol, XLogP of -3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;nickel(2+);hexahydrate is sourced from PubChem (CID 56924537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).