sodium 2-formylbenzenesulfonate

C7H5NaO4S — CID 3794540

IUPACsodium 2-formylbenzenesulfonate
SMILESO=Cc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
InChIKeyADPUQRRLAAPXGT-UHFFFAOYSA-M
MW208.17 g/mol
LogP-2.59
Rot. Bonds2

About sodium 2-formylbenzenesulfonate

sodium 2-formylbenzenesulfonate (PubChem CID 3794540) has the molecular formula C7H5NaO4S and a molecular weight of 208.17 g/mol. Its IUPAC name is sodium 2-formylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-formylbenzenesulfonate
PubChem CID3794540
Molecular FormulaC7H5NaO4S
Molecular Weight208.17 g/mol
Exact Mass207.98
IUPAC Namesodium 2-formylbenzenesulfonate
SMILESO=Cc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
InChIKeyADPUQRRLAAPXGT-UHFFFAOYSA-M
XLogP-2.59
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-formylbenzenesulfonate?
The IUPAC name of sodium 2-formylbenzenesulfonate (CID 3794540) is sodium 2-formylbenzenesulfonate.
What is the SMILES notation for sodium 2-formylbenzenesulfonate?
The canonical SMILES for sodium 2-formylbenzenesulfonate is O=Cc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-formylbenzenesulfonate?
The InChIKey is ADPUQRRLAAPXGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-formylbenzenesulfonate?
sodium 2-formylbenzenesulfonate has a molecular weight of 208.17 g/mol, XLogP of -2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-formylbenzenesulfonate is sourced from PubChem (CID 3794540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).