propyl 2-ethoxyethanesulfonate

C7H16O4S — CID 171904711

IUPACpropyl 2-ethoxyethanesulfonate
SMILESCCCOS(=O)(=O)CCOCC
InChIInChI=1S/C7H16O4S/c1-3-5-11-12(8,9)7-6-10-4-2/h3-7H2,1-2H3
InChIKeyWLXIRMUIZYSBKO-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.78
Rot. Bonds7

About propyl 2-ethoxyethanesulfonate

propyl 2-ethoxyethanesulfonate (PubChem CID 171904711) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is propyl 2-ethoxyethanesulfonate.

Molecular Properties

Compound Namepropyl 2-ethoxyethanesulfonate
PubChem CID171904711
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Namepropyl 2-ethoxyethanesulfonate
SMILESCCCOS(=O)(=O)CCOCC
InChIInChI=1S/C7H16O4S/c1-3-5-11-12(8,9)7-6-10-4-2/h3-7H2,1-2H3
InChIKeyWLXIRMUIZYSBKO-UHFFFAOYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.78
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-ethoxyethanesulfonate?
The IUPAC name of propyl 2-ethoxyethanesulfonate (CID 171904711) is propyl 2-ethoxyethanesulfonate.
What is the SMILES notation for propyl 2-ethoxyethanesulfonate?
The canonical SMILES for propyl 2-ethoxyethanesulfonate is CCCOS(=O)(=O)CCOCC.
What is the InChIKey of propyl 2-ethoxyethanesulfonate?
The InChIKey is WLXIRMUIZYSBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-3-5-11-12(8,9)7-6-10-4-2/h3-7H2,1-2H3.
What are the key properties of propyl 2-ethoxyethanesulfonate?
propyl 2-ethoxyethanesulfonate has a molecular weight of 196.27 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-ethoxyethanesulfonate is sourced from PubChem (CID 171904711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).