sodium;benzenesulfonate;hydrate

C6H7NaO4S — CID 23670746

IUPACsodium;benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O3S.Na.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyOETNSIFETJNLBD-UHFFFAOYSA-M
MW198.18 g/mol
LogP-3.23
Rot. Bonds1

About sodium;benzenesulfonate;hydrate

sodium;benzenesulfonate;hydrate (PubChem CID 23670746) has the molecular formula C6H7NaO4S and a molecular weight of 198.18 g/mol. Its IUPAC name is sodium;benzenesulfonate;hydrate.

Molecular Properties

Compound Namesodium;benzenesulfonate;hydrate
PubChem CID23670746
Molecular FormulaC6H7NaO4S
Molecular Weight198.18 g/mol
Exact Mass198.00
IUPAC Namesodium;benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C6H6O3S.Na.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyOETNSIFETJNLBD-UHFFFAOYSA-M
XLogP-3.23
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-3.23
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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Related Compounds

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CID 87671613
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Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonate;hydrate?
The IUPAC name of sodium;benzenesulfonate;hydrate (CID 23670746) is sodium;benzenesulfonate;hydrate.
What is the SMILES notation for sodium;benzenesulfonate;hydrate?
The canonical SMILES for sodium;benzenesulfonate;hydrate is O.O=S(=O)([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonate;hydrate?
The InChIKey is OETNSIFETJNLBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.Na.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H,7,8,9);;1H2/q;+1;/p-1.
What are the key properties of sodium;benzenesulfonate;hydrate?
sodium;benzenesulfonate;hydrate has a molecular weight of 198.18 g/mol, XLogP of -3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonate;hydrate is sourced from PubChem (CID 23670746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).