sodium 4-chlorobenzenesulfinate

C6H4ClNaO2S — CID 23664783

IUPACsodium 4-chlorobenzenesulfinate
SMILESO=S([O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C6H5ClO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyJFXAUUFCZJYLJF-UHFFFAOYSA-M
MW198.61 g/mol
LogP-1.42
Rot. Bonds1

About sodium 4-chlorobenzenesulfinate

sodium 4-chlorobenzenesulfinate (PubChem CID 23664783) has the molecular formula C6H4ClNaO2S and a molecular weight of 198.61 g/mol. Its IUPAC name is sodium 4-chlorobenzenesulfinate.

Molecular Properties

Compound Namesodium 4-chlorobenzenesulfinate
PubChem CID23664783
Molecular FormulaC6H4ClNaO2S
Molecular Weight198.61 g/mol
Exact Mass197.95
IUPAC Namesodium 4-chlorobenzenesulfinate
SMILESO=S([O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C6H5ClO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyJFXAUUFCZJYLJF-UHFFFAOYSA-M
XLogP-1.42
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 sodium 4-chlorobenzenesulfinate?
The IUPAC name of sodium 4-chlorobenzenesulfinate (CID 23664783) is sodium 4-chlorobenzenesulfinate.
What is the SMILES notation for sodium 4-chlorobenzenesulfinate?
The canonical SMILES for sodium 4-chlorobenzenesulfinate is O=S([O-])c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 4-chlorobenzenesulfinate?
The InChIKey is JFXAUUFCZJYLJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5ClO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-chlorobenzenesulfinate?
sodium 4-chlorobenzenesulfinate has a molecular weight of 198.61 g/mol, XLogP of -1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chlorobenzenesulfinate is sourced from PubChem (CID 23664783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).