sodium 3-butoxy-2-hydroxypropane-1-sulfonate

C7H15NaO5S — CID 23674486

IUPACsodium 3-butoxy-2-hydroxypropane-1-sulfonate
SMILESCCCCOCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O5S.Na/c1-2-3-4-12-5-7(8)6-13(9,10)11;/h7-8H,2-6H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyOCETZYVXRJCUFB-UHFFFAOYSA-M
MW234.25 g/mol
LogP-3.29
Rot. Bonds7

About sodium 3-butoxy-2-hydroxypropane-1-sulfonate

sodium 3-butoxy-2-hydroxypropane-1-sulfonate (PubChem CID 23674486) has the molecular formula C7H15NaO5S and a molecular weight of 234.25 g/mol. Its IUPAC name is sodium 3-butoxy-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-butoxy-2-hydroxypropane-1-sulfonate
PubChem CID23674486
Molecular FormulaC7H15NaO5S
Molecular Weight234.25 g/mol
Exact Mass234.05
IUPAC Namesodium 3-butoxy-2-hydroxypropane-1-sulfonate
SMILESCCCCOCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O5S.Na/c1-2-3-4-12-5-7(8)6-13(9,10)11;/h7-8H,2-6H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyOCETZYVXRJCUFB-UHFFFAOYSA-M
XLogP-3.29
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-butoxy-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-butoxy-2-hydroxypropane-1-sulfonate (CID 23674486) is sodium 3-butoxy-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-butoxy-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-butoxy-2-hydroxypropane-1-sulfonate is CCCCOCC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-butoxy-2-hydroxypropane-1-sulfonate?
The InChIKey is OCETZYVXRJCUFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O5S.Na/c1-2-3-4-12-5-7(8)6-13(9,10)11;/h7-8H,2-6H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-butoxy-2-hydroxypropane-1-sulfonate?
sodium 3-butoxy-2-hydroxypropane-1-sulfonate has a molecular weight of 234.25 g/mol, XLogP of -3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butoxy-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 23674486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).