sodium butan-2-yl sulfate

C4H9NaO4S — CID 21353353

IUPACsodium butan-2-yl sulfate
SMILESCCC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-3-4(2)8-9(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);/q;+1/p-1
InChIKeyJNPRSILZUOTAMP-UHFFFAOYSA-M
MW176.17 g/mol
LogP-2.73
Rot. Bonds3

About sodium butan-2-yl sulfate

sodium butan-2-yl sulfate (PubChem CID 21353353) has the molecular formula C4H9NaO4S and a molecular weight of 176.17 g/mol. Its IUPAC name is sodium butan-2-yl sulfate.

Molecular Properties

Compound Namesodium butan-2-yl sulfate
PubChem CID21353353
Molecular FormulaC4H9NaO4S
Molecular Weight176.17 g/mol
Exact Mass176.01
IUPAC Namesodium butan-2-yl sulfate
SMILESCCC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-3-4(2)8-9(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);/q;+1/p-1
InChIKeyJNPRSILZUOTAMP-UHFFFAOYSA-M
XLogP-2.73
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium butan-2-yl sulfate?
The IUPAC name of sodium butan-2-yl sulfate (CID 21353353) is sodium butan-2-yl sulfate.
What is the SMILES notation for sodium butan-2-yl sulfate?
The canonical SMILES for sodium butan-2-yl sulfate is CCC(C)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium butan-2-yl sulfate?
The InChIKey is JNPRSILZUOTAMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S.Na/c1-3-4(2)8-9(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium butan-2-yl sulfate?
sodium butan-2-yl sulfate has a molecular weight of 176.17 g/mol, XLogP of -2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butan-2-yl sulfate is sourced from PubChem (CID 21353353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).