sodium benzenesulfinate

C6H5NaO2S — CID 2723840

IUPACsodium benzenesulfinate
SMILESO=S([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
InChIKeyCHLCPTJLUJHDBO-UHFFFAOYSA-M
MW164.16 g/mol
LogP-2.07
Rot. Bonds1

About sodium benzenesulfinate

sodium benzenesulfinate (PubChem CID 2723840) has the molecular formula C6H5NaO2S and a molecular weight of 164.16 g/mol. Its IUPAC name is sodium benzenesulfinate.

Molecular Properties

Compound Namesodium benzenesulfinate
PubChem CID2723840
Molecular FormulaC6H5NaO2S
Molecular Weight164.16 g/mol
Exact Mass163.99
IUPAC Namesodium benzenesulfinate
SMILESO=S([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
InChIKeyCHLCPTJLUJHDBO-UHFFFAOYSA-M
XLogP-2.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.07
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 benzenesulfinate?
The IUPAC name of sodium benzenesulfinate (CID 2723840) is sodium benzenesulfinate.
What is the SMILES notation for sodium benzenesulfinate?
The canonical SMILES for sodium benzenesulfinate is O=S([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium benzenesulfinate?
The InChIKey is CHLCPTJLUJHDBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1.
What are the key properties of sodium benzenesulfinate?
sodium benzenesulfinate has a molecular weight of 164.16 g/mol, XLogP of -2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzenesulfinate is sourced from PubChem (CID 2723840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).