3-cyanopropyl methyl sulfate

C5H9NO4S — CID 54357579

IUPAC3-cyanopropyl methyl sulfate
SMILESCOS(=O)(=O)OCCCC#N
InChIInChI=1S/C5H9NO4S/c1-9-11(7,8)10-5-3-2-4-6/h2-3,5H2,1H3
InChIKeyUKEPVNOUVUATDV-UHFFFAOYSA-N
MW179.20 g/mol
LogP0.20
Rot. Bonds5

About 3-cyanopropyl methyl sulfate

3-cyanopropyl methyl sulfate (PubChem CID 54357579) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-cyanopropyl methyl sulfate.

Molecular Properties

Compound Name3-cyanopropyl methyl sulfate
PubChem CID54357579
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name3-cyanopropyl methyl sulfate
SMILESCOS(=O)(=O)OCCCC#N
InChIInChI=1S/C5H9NO4S/c1-9-11(7,8)10-5-3-2-4-6/h2-3,5H2,1H3
InChIKeyUKEPVNOUVUATDV-UHFFFAOYSA-N
XLogP0.20
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl methyl sulfate?
The IUPAC name of 3-cyanopropyl methyl sulfate (CID 54357579) is 3-cyanopropyl methyl sulfate.
What is the SMILES notation for 3-cyanopropyl methyl sulfate?
The canonical SMILES for 3-cyanopropyl methyl sulfate is COS(=O)(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl methyl sulfate?
The InChIKey is UKEPVNOUVUATDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-9-11(7,8)10-5-3-2-4-6/h2-3,5H2,1H3.
What are the key properties of 3-cyanopropyl methyl sulfate?
3-cyanopropyl methyl sulfate has a molecular weight of 179.20 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl methyl sulfate is sourced from PubChem (CID 54357579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).