zinc bis(4-nitrobenzenesulfinate)

C12H8N2O8S2Zn — CID 6098243

IUPACzinc bis(4-nitrobenzenesulfinate)
SMILESO=[N+]([O-])c1ccc(S(=O)[O-])cc1.O=[N+]([O-])c1ccc(S(=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C6H5NO4S.Zn/c2*8-7(9)5-1-3-6(4-2-5)12(10)11;/h2*1-4H,(H,10,11);/q;;+2/p-2
InChIKeyALVZMMLOLCSQPS-UHFFFAOYSA-L
MW437.73 g/mol
LogP1.66
Rot. Bonds4

About zinc bis(4-nitrobenzenesulfinate)

zinc bis(4-nitrobenzenesulfinate) (PubChem CID 6098243) has the molecular formula C12H8N2O8S2Zn and a molecular weight of 437.73 g/mol. Its IUPAC name is zinc bis(4-nitrobenzenesulfinate).

Molecular Properties

Compound Namezinc bis(4-nitrobenzenesulfinate)
PubChem CID6098243
Molecular FormulaC12H8N2O8S2Zn
Molecular Weight437.73 g/mol
Exact Mass435.90
IUPAC Namezinc bis(4-nitrobenzenesulfinate)
SMILESO=[N+]([O-])c1ccc(S(=O)[O-])cc1.O=[N+]([O-])c1ccc(S(=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C6H5NO4S.Zn/c2*8-7(9)5-1-3-6(4-2-5)12(10)11;/h2*1-4H,(H,10,11);/q;;+2/p-2
InChIKeyALVZMMLOLCSQPS-UHFFFAOYSA-L
XLogP1.66
TPSA166.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-ethenylsulfinyl]-4-nitrobenzene
CID 138974020
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
CID 146355841
1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
2-chloro-5-nitrobenzenesulfinate
CID 5228765
CID 59711141
CID 59711141
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
2-(4-nitrophenyl)sulfinylpropanoic acid
CID 61302571
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
CID 132605369
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-nitrobenzenesulfinate)?
The IUPAC name of zinc bis(4-nitrobenzenesulfinate) (CID 6098243) is zinc bis(4-nitrobenzenesulfinate).
What is the SMILES notation for zinc bis(4-nitrobenzenesulfinate)?
The canonical SMILES for zinc bis(4-nitrobenzenesulfinate) is O=[N+]([O-])c1ccc(S(=O)[O-])cc1.O=[N+]([O-])c1ccc(S(=O)[O-])cc1.[Zn+2].
What is the InChIKey of zinc bis(4-nitrobenzenesulfinate)?
The InChIKey is ALVZMMLOLCSQPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5NO4S.Zn/c2*8-7(9)5-1-3-6(4-2-5)12(10)11;/h2*1-4H,(H,10,11);/q;;+2/p-2.
What are the key properties of zinc bis(4-nitrobenzenesulfinate)?
zinc bis(4-nitrobenzenesulfinate) has a molecular weight of 437.73 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-nitrobenzenesulfinate) is sourced from PubChem (CID 6098243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).