3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide

C6H11ClF3NO2S — CID 63227869

IUPAC3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCC(F)(F)F
InChIInChI=1S/C6H11ClF3NO2S/c7-3-1-5-14(12,13)11-4-2-6(8,9)10/h11H,1-5H2
InChIKeyUMNUNUGCWOYRPV-UHFFFAOYSA-N
MW253.67 g/mol
LogP1.49
Rot. Bonds6

About 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide

3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide (PubChem CID 63227869) has the molecular formula C6H11ClF3NO2S and a molecular weight of 253.67 g/mol. Its IUPAC name is 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
PubChem CID63227869
Molecular FormulaC6H11ClF3NO2S
Molecular Weight253.67 g/mol
Exact Mass253.02
IUPAC Name3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCC(F)(F)F
InChIInChI=1S/C6H11ClF3NO2S/c7-3-1-5-14(12,13)11-4-2-6(8,9)10/h11H,1-5H2
InChIKeyUMNUNUGCWOYRPV-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.67
LogP ≤ 51.49
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-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide (CID 63227869) is 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide is O=S(=O)(CCCCl)NCCC(F)(F)F.
What is the InChIKey of 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
The InChIKey is UMNUNUGCWOYRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClF3NO2S/c7-3-1-5-14(12,13)11-4-2-6(8,9)10/h11H,1-5H2.
What are the key properties of 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide has a molecular weight of 253.67 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide is sourced from PubChem (CID 63227869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).