cadmium(2+);bis(4-methylbenzenesulfinate)

C14H14CdO4S2 — CID 139758343

IUPACcadmium(2+);bis(4-methylbenzenesulfinate)
SMILESCc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.[Cd+2]
InChIInChI=1S/2C7H8O2S.Cd/c2*1-6-2-4-7(5-3-6)10(8)9;/h2*2-5H,1H3,(H,8,9);/q;;+2/p-2
InChIKeyPGXIFBXFDVBDPK-UHFFFAOYSA-L
MW422.81 g/mol
LogP2.46
Rot. Bonds2

About cadmium(2+);bis(4-methylbenzenesulfinate)

cadmium(2+);bis(4-methylbenzenesulfinate) (PubChem CID 139758343) has the molecular formula C14H14CdO4S2 and a molecular weight of 422.81 g/mol. Its IUPAC name is cadmium(2+);bis(4-methylbenzenesulfinate).

Molecular Properties

Compound Namecadmium(2+);bis(4-methylbenzenesulfinate)
PubChem CID139758343
Molecular FormulaC14H14CdO4S2
Molecular Weight422.81 g/mol
Exact Mass423.94
IUPAC Namecadmium(2+);bis(4-methylbenzenesulfinate)
SMILESCc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.[Cd+2]
InChIInChI=1S/2C7H8O2S.Cd/c2*1-6-2-4-7(5-3-6)10(8)9;/h2*2-5H,1H3,(H,8,9);/q;;+2/p-2
InChIKeyPGXIFBXFDVBDPK-UHFFFAOYSA-L
XLogP2.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(4-methylbenzenesulfinate)?
The IUPAC name of cadmium(2+);bis(4-methylbenzenesulfinate) (CID 139758343) is cadmium(2+);bis(4-methylbenzenesulfinate).
What is the SMILES notation for cadmium(2+);bis(4-methylbenzenesulfinate)?
The canonical SMILES for cadmium(2+);bis(4-methylbenzenesulfinate) is Cc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.[Cd+2].
What is the InChIKey of cadmium(2+);bis(4-methylbenzenesulfinate)?
The InChIKey is PGXIFBXFDVBDPK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O2S.Cd/c2*1-6-2-4-7(5-3-6)10(8)9;/h2*2-5H,1H3,(H,8,9);/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(4-methylbenzenesulfinate)?
cadmium(2+);bis(4-methylbenzenesulfinate) has a molecular weight of 422.81 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(4-methylbenzenesulfinate) is sourced from PubChem (CID 139758343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).