sodium 4-iodobenzenesulfinic acid

C6H5INaO2S+ — CID 22678005

IUPACsodium 4-iodobenzenesulfinic acid
SMILESO=S(O)c1ccc(I)cc1.[Na+]
InChIInChI=1S/C6H5IO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1
InChIKeyIILVFSMKWWTVRT-UHFFFAOYSA-N
MW291.07 g/mol
LogP-1.12
Rot. Bonds1

About sodium 4-iodobenzenesulfinic acid

sodium 4-iodobenzenesulfinic acid (PubChem CID 22678005) has the molecular formula C6H5INaO2S+ and a molecular weight of 291.07 g/mol. Its IUPAC name is sodium 4-iodobenzenesulfinic acid.

Molecular Properties

Compound Namesodium 4-iodobenzenesulfinic acid
PubChem CID22678005
Molecular FormulaC6H5INaO2S+
Molecular Weight291.07 g/mol
Exact Mass290.89
IUPAC Namesodium 4-iodobenzenesulfinic acid
SMILESO=S(O)c1ccc(I)cc1.[Na+]
InChIInChI=1S/C6H5IO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1
InChIKeyIILVFSMKWWTVRT-UHFFFAOYSA-N
XLogP-1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze sodium 4-iodobenzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-iodobenzenesulfinic acid?
The IUPAC name of sodium 4-iodobenzenesulfinic acid (CID 22678005) is sodium 4-iodobenzenesulfinic acid.
What is the SMILES notation for sodium 4-iodobenzenesulfinic acid?
The canonical SMILES for sodium 4-iodobenzenesulfinic acid is O=S(O)c1ccc(I)cc1.[Na+].
What is the InChIKey of sodium 4-iodobenzenesulfinic acid?
The InChIKey is IILVFSMKWWTVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1.
What are the key properties of sodium 4-iodobenzenesulfinic acid?
sodium 4-iodobenzenesulfinic acid has a molecular weight of 291.07 g/mol, XLogP of -1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-iodobenzenesulfinic acid is sourced from PubChem (CID 22678005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).