nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone

C14H10NiO5S — CID 151750466

IUPACnickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone
SMILESO=[C-]c1ccccc1.O=[C-]c1ccccc1S(=O)(=O)O.[Ni+2]
InChIInChI=1S/C7H5O4S.C7H5O.Ni/c8-5-6-3-1-2-4-7(6)12(9,10)11;8-6-7-4-2-1-3-5-7;/h1-4H,(H,9,10,11);1-5H;/q2*-1;+2
InChIKeyROKVHOJZCJUCSU-UHFFFAOYSA-N
MW348.99 g/mol
LogP1.53
Rot. Bonds3

About nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone

nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone (PubChem CID 151750466) has the molecular formula C14H10NiO5S and a molecular weight of 348.99 g/mol. Its IUPAC name is nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone.

Molecular Properties

Compound Namenickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone
PubChem CID151750466
Molecular FormulaC14H10NiO5S
Molecular Weight348.99 g/mol
Exact Mass347.96
IUPAC Namenickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone
SMILESO=[C-]c1ccccc1.O=[C-]c1ccccc1S(=O)(=O)O.[Ni+2]
InChIInChI=1S/C7H5O4S.C7H5O.Ni/c8-5-6-3-1-2-4-7(6)12(9,10)11;8-6-7-4-2-1-3-5-7;/h1-4H,(H,9,10,11);1-5H;/q2*-1;+2
InChIKeyROKVHOJZCJUCSU-UHFFFAOYSA-N
XLogP1.53
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.99
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone?
The IUPAC name of nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone (CID 151750466) is nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone.
What is the SMILES notation for nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone?
The canonical SMILES for nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone is O=[C-]c1ccccc1.O=[C-]c1ccccc1S(=O)(=O)O.[Ni+2].
What is the InChIKey of nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone?
The InChIKey is ROKVHOJZCJUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5O4S.C7H5O.Ni/c8-5-6-3-1-2-4-7(6)12(9,10)11;8-6-7-4-2-1-3-5-7;/h1-4H,(H,9,10,11);1-5H;/q2*-1;+2.
What are the key properties of nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone?
nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone has a molecular weight of 348.99 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);2-(oxomethyl)benzenesulfonic acid;phenylmethanone is sourced from PubChem (CID 151750466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).