pentyl sulfate

C5H11O4S- — CID 6365119

IUPACpentyl sulfate
SMILESCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1
InChIKeyZIRHAFGGEBQZKX-UHFFFAOYSA-M
MW167.21 g/mol
LogP0.65
Rot. Bonds5

About pentyl sulfate

pentyl sulfate (PubChem CID 6365119) has the molecular formula C5H11O4S- and a molecular weight of 167.21 g/mol. Its IUPAC name is pentyl sulfate.

Molecular Properties

Compound Namepentyl sulfate
PubChem CID6365119
Molecular FormulaC5H11O4S-
Molecular Weight167.21 g/mol
Exact Mass167.04
IUPAC Namepentyl sulfate
SMILESCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1
InChIKeyZIRHAFGGEBQZKX-UHFFFAOYSA-M
XLogP0.65
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.65
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

Sulfuric acid, dipropyl ester
CID 69015
Sodium Hexyl Sulfate
CID 23678858
Hexyl sulfate
CID 3968640
Butyl sulfate
CID 4437320
Sulfuric acid, monopentyl ester, sodium salt (1:1)
CID 23680281
Diamyl Sulfate
CID 13459933
Monopentyl sulfate
CID 68398
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
Butyl ethyl sulfate
CID 79979
Pentyl fluorosulfate
CID 87221194
Sulfuric acid, monohexyl ester, potassium salt (1:1)
CID 23668628
Methyl n-amyl sulfate
CID 14877087

Frequently Asked Questions

What is the IUPAC name of pentyl sulfate?
The IUPAC name of pentyl sulfate (CID 6365119) is pentyl sulfate.
What is the SMILES notation for pentyl sulfate?
The canonical SMILES for pentyl sulfate is CCCCCOS(=O)(=O)[O-].
What is the InChIKey of pentyl sulfate?
The InChIKey is ZIRHAFGGEBQZKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1.
What are the key properties of pentyl sulfate?
pentyl sulfate has a molecular weight of 167.21 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl sulfate is sourced from PubChem (CID 6365119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).