sodium 4-hydroxybutane-1-sulfonate

C4H9NaO4S — CID 23676654

IUPACsodium 4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCO.[Na+]
InChIInChI=1S/C4H10O4S.Na/c5-3-1-2-4-9(6,7)8;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyGEDBQJUJNQVBHE-UHFFFAOYSA-M
MW176.17 g/mol
LogP-3.69
Rot. Bonds4

About sodium 4-hydroxybutane-1-sulfonate

sodium 4-hydroxybutane-1-sulfonate (PubChem CID 23676654) has the molecular formula C4H9NaO4S and a molecular weight of 176.17 g/mol. Its IUPAC name is sodium 4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-hydroxybutane-1-sulfonate
PubChem CID23676654
Molecular FormulaC4H9NaO4S
Molecular Weight176.17 g/mol
Exact Mass176.01
IUPAC Namesodium 4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCO.[Na+]
InChIInChI=1S/C4H10O4S.Na/c5-3-1-2-4-9(6,7)8;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyGEDBQJUJNQVBHE-UHFFFAOYSA-M
XLogP-3.69
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-3.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-hydroxybutane-1-sulfonate?
The IUPAC name of sodium 4-hydroxybutane-1-sulfonate (CID 23676654) is sodium 4-hydroxybutane-1-sulfonate.
What is the SMILES notation for sodium 4-hydroxybutane-1-sulfonate?
The canonical SMILES for sodium 4-hydroxybutane-1-sulfonate is O=S(=O)([O-])CCCCO.[Na+].
What is the InChIKey of sodium 4-hydroxybutane-1-sulfonate?
The InChIKey is GEDBQJUJNQVBHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S.Na/c5-3-1-2-4-9(6,7)8;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 4-hydroxybutane-1-sulfonate?
sodium 4-hydroxybutane-1-sulfonate has a molecular weight of 176.17 g/mol, XLogP of -3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 23676654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).