2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate

C5H8ClF3O3S — CID 172503320

IUPAC2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate
SMILESO=S(=O)(CCCCl)OCC(F)(F)F
InChIInChI=1S/C5H8ClF3O3S/c6-2-1-3-13(10,11)12-4-5(7,8)9/h1-4H2
InChIKeyKLCMCBUFSGWVDU-UHFFFAOYSA-N
MW240.63 g/mol
LogP1.52
Rot. Bonds5

About 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate

2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate (PubChem CID 172503320) has the molecular formula C5H8ClF3O3S and a molecular weight of 240.63 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate
PubChem CID172503320
Molecular FormulaC5H8ClF3O3S
Molecular Weight240.63 g/mol
Exact Mass239.98
IUPAC Name2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate
SMILESO=S(=O)(CCCCl)OCC(F)(F)F
InChIInChI=1S/C5H8ClF3O3S/c6-2-1-3-13(10,11)12-4-5(7,8)9/h1-4H2
InChIKeyKLCMCBUFSGWVDU-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate (CID 172503320) is 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate is O=S(=O)(CCCCl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate?
The InChIKey is KLCMCBUFSGWVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3O3S/c6-2-1-3-13(10,11)12-4-5(7,8)9/h1-4H2.
What are the key properties of 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate?
2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate 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 2,2,2-trifluoroethyl 3-chloropropane-1-sulfonate is sourced from PubChem (CID 172503320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).