sodium;4-bromobenzenesulfinate;dihydrate

C6H8BrNaO4S — CID 23683129

IUPACsodium;4-bromobenzenesulfinate;dihydrate
SMILESO.O.O=S([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C6H5BrO2S.Na.2H2O/c7-5-1-3-6(4-2-5)10(8)9;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1
InChIKeySEHRIJWUZPAQNR-UHFFFAOYSA-M
MW279.09 g/mol
LogP-2.96
Rot. Bonds1

About sodium;4-bromobenzenesulfinate;dihydrate

sodium;4-bromobenzenesulfinate;dihydrate (PubChem CID 23683129) has the molecular formula C6H8BrNaO4S and a molecular weight of 279.09 g/mol. Its IUPAC name is sodium;4-bromobenzenesulfinate;dihydrate.

Molecular Properties

Compound Namesodium;4-bromobenzenesulfinate;dihydrate
PubChem CID23683129
Molecular FormulaC6H8BrNaO4S
Molecular Weight279.09 g/mol
Exact Mass277.92
IUPAC Namesodium;4-bromobenzenesulfinate;dihydrate
SMILESO.O.O=S([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C6H5BrO2S.Na.2H2O/c7-5-1-3-6(4-2-5)10(8)9;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1
InChIKeySEHRIJWUZPAQNR-UHFFFAOYSA-M
XLogP-2.96
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium;4-bromobenzenesulfinate;dihydrate 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-bromobenzenesulfinate;dihydrate?
The IUPAC name of sodium;4-bromobenzenesulfinate;dihydrate (CID 23683129) is sodium;4-bromobenzenesulfinate;dihydrate.
What is the SMILES notation for sodium;4-bromobenzenesulfinate;dihydrate?
The canonical SMILES for sodium;4-bromobenzenesulfinate;dihydrate is O.O.O=S([O-])c1ccc(Br)cc1.[Na+].
What is the InChIKey of sodium;4-bromobenzenesulfinate;dihydrate?
The InChIKey is SEHRIJWUZPAQNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5BrO2S.Na.2H2O/c7-5-1-3-6(4-2-5)10(8)9;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;4-bromobenzenesulfinate;dihydrate?
sodium;4-bromobenzenesulfinate;dihydrate has a molecular weight of 279.09 g/mol, XLogP of -2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-bromobenzenesulfinate;dihydrate is sourced from PubChem (CID 23683129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).