sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate

C6H2ClN2NaO3S — CID 165449892

IUPACsodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate
SMILESO=S([O-])c1ccc(Cl)c2nonc12.[Na+]
InChIInChI=1S/C6H3ClN2O3S.Na/c7-3-1-2-4(13(10)11)6-5(3)8-12-9-6;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyOVAUODXKCNMUKH-UHFFFAOYSA-M
MW240.60 g/mol
LogP-1.88
Rot. Bonds1

About sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate

sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate (PubChem CID 165449892) has the molecular formula C6H2ClN2NaO3S and a molecular weight of 240.60 g/mol. Its IUPAC name is sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate.

Molecular Properties

Compound Namesodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate
PubChem CID165449892
Molecular FormulaC6H2ClN2NaO3S
Molecular Weight240.60 g/mol
Exact Mass239.94
IUPAC Namesodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate
SMILESO=S([O-])c1ccc(Cl)c2nonc12.[Na+]
InChIInChI=1S/C6H3ClN2O3S.Na/c7-3-1-2-4(13(10)11)6-5(3)8-12-9-6;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyOVAUODXKCNMUKH-UHFFFAOYSA-M
XLogP-1.88
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate with MolForge

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

Launch Full Analysis

Related Compounds

4,7-dichloro-2,1,3-benzoxadiazole
CID 55270538
4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide
CID 145477593
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
sodium 8-chloro-3-iodoquinoline-5-sulfinate
CID 165454854
4-chloro-2,1,3-benzoxadiazol-7-ol
CID 154108721
2,5-dichlorobenzenesulfinate
CID 5236909
4-chloro-N,N-dimethyl-2,1,3-benzoxadiazole-7-sulfonamide
CID 15388469
5-bromo-2-chlorobenzenesulfinate
CID 174612612
1,2,3-benzoxadiazole-4-sulfinate
CID 91219966
sodium 3-chloro-2,4-difluorobenzenesulfinate
CID 139606133
sodium 5-acetyl-2-chlorobenzenesulfinate
CID 165449361
2-chloro-5-formylbenzenesulfinate
CID 130254460

Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate?
The IUPAC name of sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate (CID 165449892) is sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate.
What is the SMILES notation for sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate?
The canonical SMILES for sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate is O=S([O-])c1ccc(Cl)c2nonc12.[Na+].
What is the InChIKey of sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate?
The InChIKey is OVAUODXKCNMUKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3ClN2O3S.Na/c7-3-1-2-4(13(10)11)6-5(3)8-12-9-6;/h1-2H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate?
sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate has a molecular weight of 240.60 g/mol, XLogP of -1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-2,1,3-benzoxadiazole-7-sulfinate is sourced from PubChem (CID 165449892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).