3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride

C5H8ClF3O3S — CID 61491407

IUPAC3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOCC(F)(F)F
InChIInChI=1S/C5H8ClF3O3S/c6-13(10,11)3-1-2-12-4-5(7,8)9/h1-4H2
InChIKeyYKQCONRRADSCKV-UHFFFAOYSA-N
MW240.63 g/mol
LogP1.52
Rot. Bonds5

About 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride

3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride (PubChem CID 61491407) has the molecular formula C5H8ClF3O3S and a molecular weight of 240.63 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride
PubChem CID61491407
Molecular FormulaC5H8ClF3O3S
Molecular Weight240.63 g/mol
Exact Mass239.98
IUPAC Name3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOCC(F)(F)F
InChIInChI=1S/C5H8ClF3O3S/c6-13(10,11)3-1-2-12-4-5(7,8)9/h1-4H2
InChIKeyYKQCONRRADSCKV-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride (CID 61491407) is 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride is O=S(=O)(Cl)CCCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride?
The InChIKey is YKQCONRRADSCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3O3S/c6-13(10,11)3-1-2-12-4-5(7,8)9/h1-4H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride?
3-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride 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-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 61491407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).