methyl pentyl sulfate

C6H14O4S — CID 14877087

IUPACmethyl pentyl sulfate
SMILESCCCCCOS(=O)(=O)OC
InChIInChI=1S/C6H14O4S/c1-3-4-5-6-10-11(7,8)9-2/h3-6H2,1-2H3
InChIKeySMJVRMWFPLVQDE-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.08
Rot. Bonds6

About methyl pentyl sulfate

methyl pentyl sulfate (PubChem CID 14877087) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is methyl pentyl sulfate.

Molecular Properties

Compound Namemethyl pentyl sulfate
PubChem CID14877087
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Namemethyl pentyl sulfate
SMILESCCCCCOS(=O)(=O)OC
InChIInChI=1S/C6H14O4S/c1-3-4-5-6-10-11(7,8)9-2/h3-6H2,1-2H3
InChIKeySMJVRMWFPLVQDE-UHFFFAOYSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl pentyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl pentyl sulfate?
The IUPAC name of methyl pentyl sulfate (CID 14877087) is methyl pentyl sulfate.
What is the SMILES notation for methyl pentyl sulfate?
The canonical SMILES for methyl pentyl sulfate is CCCCCOS(=O)(=O)OC.
What is the InChIKey of methyl pentyl sulfate?
The InChIKey is SMJVRMWFPLVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-3-4-5-6-10-11(7,8)9-2/h3-6H2,1-2H3.
What are the key properties of methyl pentyl sulfate?
methyl pentyl sulfate has a molecular weight of 182.24 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pentyl sulfate is sourced from PubChem (CID 14877087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).