sodium 1-hydroxybutane-1-sulfonate

C4H9NaO4S — CID 21020859

IUPACsodium 1-hydroxybutane-1-sulfonate
SMILESCCCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-2-3-4(5)9(6,7)8;/h4-5H,2-3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyKHZCHGONTXFPLX-UHFFFAOYSA-M
MW176.17 g/mol
LogP-3.35
Rot. Bonds3

About sodium 1-hydroxybutane-1-sulfonate

sodium 1-hydroxybutane-1-sulfonate (PubChem CID 21020859) has the molecular formula C4H9NaO4S and a molecular weight of 176.17 g/mol. Its IUPAC name is sodium 1-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxybutane-1-sulfonate
PubChem CID21020859
Molecular FormulaC4H9NaO4S
Molecular Weight176.17 g/mol
Exact Mass176.01
IUPAC Namesodium 1-hydroxybutane-1-sulfonate
SMILESCCCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-2-3-4(5)9(6,7)8;/h4-5H,2-3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyKHZCHGONTXFPLX-UHFFFAOYSA-M
XLogP-3.35
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-3.35
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 1-hydroxybutane-1-sulfonate?
The IUPAC name of sodium 1-hydroxybutane-1-sulfonate (CID 21020859) is sodium 1-hydroxybutane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxybutane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxybutane-1-sulfonate is CCCC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxybutane-1-sulfonate?
The InChIKey is KHZCHGONTXFPLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S.Na/c1-2-3-4(5)9(6,7)8;/h4-5H,2-3H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 1-hydroxybutane-1-sulfonate?
sodium 1-hydroxybutane-1-sulfonate has a molecular weight of 176.17 g/mol, XLogP of -3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxybutane-1-sulfonate is sourced from PubChem (CID 21020859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).