sodium pentyl sulfate

C5H11NaO4S — CID 23680281

IUPACsodium pentyl sulfate
SMILESCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S.Na/c1-2-3-4-5-9-10(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyKLZYTGLGWPHIDV-UHFFFAOYSA-M
MW190.20 g/mol
LogP-2.34
Rot. Bonds5

About sodium pentyl sulfate

sodium pentyl sulfate (PubChem CID 23680281) has the molecular formula C5H11NaO4S and a molecular weight of 190.20 g/mol. Its IUPAC name is sodium pentyl sulfate.

Molecular Properties

Compound Namesodium pentyl sulfate
PubChem CID23680281
Molecular FormulaC5H11NaO4S
Molecular Weight190.20 g/mol
Exact Mass190.03
IUPAC Namesodium pentyl sulfate
SMILESCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S.Na/c1-2-3-4-5-9-10(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyKLZYTGLGWPHIDV-UHFFFAOYSA-M
XLogP-2.34
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Sodium Hexyl Sulfate
CID 23678858
Hexyl sulfate
CID 3968640
Butyl sulfate
CID 4437320
Pentyl sulfate
CID 6365119
Sodium n-heptyl sulfate
CID 23668352
Diamyl Sulfate
CID 13459933
1-Pentanol, 4-methyl-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 23668682
Monopentyl sulfate
CID 68398
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
Butyl ethyl sulfate
CID 79979
Methyl n-amyl sulfate
CID 14877087
Pentyl chlorosulfate
CID 18520026

Frequently Asked Questions

What is the IUPAC name of sodium pentyl sulfate?
The IUPAC name of sodium pentyl sulfate (CID 23680281) is sodium pentyl sulfate.
What is the SMILES notation for sodium pentyl sulfate?
The canonical SMILES for sodium pentyl sulfate is CCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium pentyl sulfate?
The InChIKey is KLZYTGLGWPHIDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O4S.Na/c1-2-3-4-5-9-10(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium pentyl sulfate?
sodium pentyl sulfate has a molecular weight of 190.20 g/mol, XLogP of -2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentyl sulfate is sourced from PubChem (CID 23680281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).