propyl ethanesulfonate

C5H12O3S — CID 18755839

IUPACpropyl ethanesulfonate
SMILESCCCOS(=O)(=O)CC
InChIInChI=1S/C5H12O3S/c1-3-5-8-9(6,7)4-2/h3-5H2,1-2H3
InChIKeyYPSPVRSUNKJSSM-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.76
Rot. Bonds4

About propyl ethanesulfonate

propyl ethanesulfonate (PubChem CID 18755839) has the molecular formula C5H12O3S and a molecular weight of 152.22 g/mol. Its IUPAC name is propyl ethanesulfonate.

Molecular Properties

Compound Namepropyl ethanesulfonate
PubChem CID18755839
Molecular FormulaC5H12O3S
Molecular Weight152.22 g/mol
Exact Mass152.05
IUPAC Namepropyl ethanesulfonate
SMILESCCCOS(=O)(=O)CC
InChIInChI=1S/C5H12O3S/c1-3-5-8-9(6,7)4-2/h3-5H2,1-2H3
InChIKeyYPSPVRSUNKJSSM-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl ethanesulfonate?
The IUPAC name of propyl ethanesulfonate (CID 18755839) is propyl ethanesulfonate.
What is the SMILES notation for propyl ethanesulfonate?
The canonical SMILES for propyl ethanesulfonate is CCCOS(=O)(=O)CC.
What is the InChIKey of propyl ethanesulfonate?
The InChIKey is YPSPVRSUNKJSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-3-5-8-9(6,7)4-2/h3-5H2,1-2H3.
What are the key properties of propyl ethanesulfonate?
propyl ethanesulfonate has a molecular weight of 152.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl ethanesulfonate is sourced from PubChem (CID 18755839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).