sodium benzenesulfonate

C6H5NaO3S — CID 517327

IUPACsodium benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
InChIKeyMZSDGDXXBZSFTG-UHFFFAOYSA-M
MW180.16 g/mol
LogP-2.41
Rot. Bonds1

About sodium benzenesulfonate

sodium benzenesulfonate (PubChem CID 517327) has the molecular formula C6H5NaO3S and a molecular weight of 180.16 g/mol. Its IUPAC name is sodium benzenesulfonate.

Molecular Properties

Compound Namesodium benzenesulfonate
PubChem CID517327
Molecular FormulaC6H5NaO3S
Molecular Weight180.16 g/mol
Exact Mass179.99
IUPAC Namesodium benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
InChIKeyMZSDGDXXBZSFTG-UHFFFAOYSA-M
XLogP-2.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-2.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium benzenesulfonate?
The IUPAC name of sodium benzenesulfonate (CID 517327) is sodium benzenesulfonate.
What is the SMILES notation for sodium benzenesulfonate?
The canonical SMILES for sodium benzenesulfonate is O=S(=O)([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium benzenesulfonate?
The InChIKey is MZSDGDXXBZSFTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium benzenesulfonate?
sodium benzenesulfonate has a molecular weight of 180.16 g/mol, XLogP of -2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzenesulfonate is sourced from PubChem (CID 517327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).