3-chloropropyl 2,2,2-trifluoroethanesulfonate

C5H8ClF3O3S — CID 86116568

IUPAC3-chloropropyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCCCl
InChIInChI=1S/C5H8ClF3O3S/c6-2-1-3-12-13(10,11)4-5(7,8)9/h1-4H2
InChIKeyAVLFAVHKCYMGCF-UHFFFAOYSA-N
MW240.63 g/mol
LogP1.52
Rot. Bonds5

About 3-chloropropyl 2,2,2-trifluoroethanesulfonate

3-chloropropyl 2,2,2-trifluoroethanesulfonate (PubChem CID 86116568) has the molecular formula C5H8ClF3O3S and a molecular weight of 240.63 g/mol. Its IUPAC name is 3-chloropropyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name3-chloropropyl 2,2,2-trifluoroethanesulfonate
PubChem CID86116568
Molecular FormulaC5H8ClF3O3S
Molecular Weight240.63 g/mol
Exact Mass239.98
IUPAC Name3-chloropropyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCCCl
InChIInChI=1S/C5H8ClF3O3S/c6-2-1-3-12-13(10,11)4-5(7,8)9/h1-4H2
InChIKeyAVLFAVHKCYMGCF-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloropropyl 2,2,2-trifluoroethanesulfonate 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 3-chloropropyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 3-chloropropyl 2,2,2-trifluoroethanesulfonate (CID 86116568) is 3-chloropropyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 3-chloropropyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 3-chloropropyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCCCCl.
What is the InChIKey of 3-chloropropyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is AVLFAVHKCYMGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3O3S/c6-2-1-3-12-13(10,11)4-5(7,8)9/h1-4H2.
What are the key properties of 3-chloropropyl 2,2,2-trifluoroethanesulfonate?
3-chloropropyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 240.63 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 86116568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).