3-fluoropropyl ethanesulfonate

C5H11FO3S — CID 139845353

IUPAC3-fluoropropyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCF
InChIInChI=1S/C5H11FO3S/c1-2-10(7,8)9-5-3-4-6/h2-5H2,1H3
InChIKeyHMEJAQATTGWKMV-UHFFFAOYSA-N
MW170.20 g/mol
LogP0.71
Rot. Bonds5

About 3-fluoropropyl ethanesulfonate

3-fluoropropyl ethanesulfonate (PubChem CID 139845353) has the molecular formula C5H11FO3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 3-fluoropropyl ethanesulfonate.

Molecular Properties

Compound Name3-fluoropropyl ethanesulfonate
PubChem CID139845353
Molecular FormulaC5H11FO3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name3-fluoropropyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCF
InChIInChI=1S/C5H11FO3S/c1-2-10(7,8)9-5-3-4-6/h2-5H2,1H3
InChIKeyHMEJAQATTGWKMV-UHFFFAOYSA-N
XLogP0.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-fluoropropyl ethanesulfonate?
The IUPAC name of 3-fluoropropyl ethanesulfonate (CID 139845353) is 3-fluoropropyl ethanesulfonate.
What is the SMILES notation for 3-fluoropropyl ethanesulfonate?
The canonical SMILES for 3-fluoropropyl ethanesulfonate is CCS(=O)(=O)OCCCF.
What is the InChIKey of 3-fluoropropyl ethanesulfonate?
The InChIKey is HMEJAQATTGWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FO3S/c1-2-10(7,8)9-5-3-4-6/h2-5H2,1H3.
What are the key properties of 3-fluoropropyl ethanesulfonate?
3-fluoropropyl ethanesulfonate has a molecular weight of 170.20 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl ethanesulfonate is sourced from PubChem (CID 139845353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).