sodium 3-hydroxybenzenesulfonate

C6H5NaO4S — CID 23667568

IUPACsodium 3-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(O)c1.[Na+]
InChIInChI=1S/C6H6O4S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1
InChIKeySYGMNXFMNIFZLK-UHFFFAOYSA-M
MW196.16 g/mol
LogP-2.70
Rot. Bonds1

About sodium 3-hydroxybenzenesulfonate

sodium 3-hydroxybenzenesulfonate (PubChem CID 23667568) has the molecular formula C6H5NaO4S and a molecular weight of 196.16 g/mol. Its IUPAC name is sodium 3-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 3-hydroxybenzenesulfonate
PubChem CID23667568
Molecular FormulaC6H5NaO4S
Molecular Weight196.16 g/mol
Exact Mass195.98
IUPAC Namesodium 3-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(O)c1.[Na+]
InChIInChI=1S/C6H6O4S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1
InChIKeySYGMNXFMNIFZLK-UHFFFAOYSA-M
XLogP-2.70
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-2.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxybenzenesulfonate?
The IUPAC name of sodium 3-hydroxybenzenesulfonate (CID 23667568) is sodium 3-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 3-hydroxybenzenesulfonate?
The canonical SMILES for sodium 3-hydroxybenzenesulfonate is O=S(=O)([O-])c1cccc(O)c1.[Na+].
What is the InChIKey of sodium 3-hydroxybenzenesulfonate?
The InChIKey is SYGMNXFMNIFZLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 3-hydroxybenzenesulfonate?
sodium 3-hydroxybenzenesulfonate has a molecular weight of 196.16 g/mol, XLogP of -2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxybenzenesulfonate is sourced from PubChem (CID 23667568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).