sodium 3-sulfobenzoate

C7H5NaO5S — CID 23668512

IUPACsodium 3-sulfobenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyKQHKITXZJDOIOD-UHFFFAOYSA-M
MW224.17 g/mol
LogP-3.70
Rot. Bonds2

About sodium 3-sulfobenzoate

sodium 3-sulfobenzoate (PubChem CID 23668512) has the molecular formula C7H5NaO5S and a molecular weight of 224.17 g/mol. Its IUPAC name is sodium 3-sulfobenzoate.

Molecular Properties

Compound Namesodium 3-sulfobenzoate
PubChem CID23668512
Molecular FormulaC7H5NaO5S
Molecular Weight224.17 g/mol
Exact Mass223.98
IUPAC Namesodium 3-sulfobenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyKQHKITXZJDOIOD-UHFFFAOYSA-M
XLogP-3.70
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-3.70
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-sulfobenzoate?
The IUPAC name of sodium 3-sulfobenzoate (CID 23668512) is sodium 3-sulfobenzoate.
What is the SMILES notation for sodium 3-sulfobenzoate?
The canonical SMILES for sodium 3-sulfobenzoate is O=C([O-])c1cccc(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-sulfobenzoate?
The InChIKey is KQHKITXZJDOIOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 3-sulfobenzoate?
sodium 3-sulfobenzoate has a molecular weight of 224.17 g/mol, XLogP of -3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-sulfobenzoate is sourced from PubChem (CID 23668512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).