3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

C5H9ClF3NO2S — CID 43654160

IUPAC3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC(F)(F)F
InChIInChI=1S/C5H9ClF3NO2S/c6-2-1-3-13(11,12)10-4-5(7,8)9/h10H,1-4H2
InChIKeyKBKFZFMXQSBHKO-UHFFFAOYSA-N
MW239.65 g/mol
LogP1.10
Rot. Bonds5

About 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 43654160) has the molecular formula C5H9ClF3NO2S and a molecular weight of 239.65 g/mol. Its IUPAC name is 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID43654160
Molecular FormulaC5H9ClF3NO2S
Molecular Weight239.65 g/mol
Exact Mass239.00
IUPAC Name3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC(F)(F)F
InChIInChI=1S/C5H9ClF3NO2S/c6-2-1-3-13(11,12)10-4-5(7,8)9/h10H,1-4H2
InChIKeyKBKFZFMXQSBHKO-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.65
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 43654160) is 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is O=S(=O)(CCCCl)NCC(F)(F)F.
What is the InChIKey of 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is KBKFZFMXQSBHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClF3NO2S/c6-2-1-3-13(11,12)10-4-5(7,8)9/h10H,1-4H2.
What are the key properties of 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 239.65 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 43654160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).