3,3,4,4,4-pentafluorobutane-1-sulfonamide

C4H6F5NO2S — CID 87890636

IUPAC3,3,4,4,4-pentafluorobutane-1-sulfonamide
SMILESNS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H6F5NO2S/c5-3(6,4(7,8)9)1-2-13(10,11)12/h1-2H2,(H2,10,11,12)
InChIKeyIQEBYJVDVXBTQH-UHFFFAOYSA-N
MW227.15 g/mol
LogP0.86
Rot. Bonds3

About 3,3,4,4,4-pentafluorobutane-1-sulfonamide

3,3,4,4,4-pentafluorobutane-1-sulfonamide (PubChem CID 87890636) has the molecular formula C4H6F5NO2S and a molecular weight of 227.15 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutane-1-sulfonamide.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutane-1-sulfonamide
PubChem CID87890636
Molecular FormulaC4H6F5NO2S
Molecular Weight227.15 g/mol
Exact Mass227.00
IUPAC Name3,3,4,4,4-pentafluorobutane-1-sulfonamide
SMILESNS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H6F5NO2S/c5-3(6,4(7,8)9)1-2-13(10,11)12/h1-2H2,(H2,10,11,12)
InChIKeyIQEBYJVDVXBTQH-UHFFFAOYSA-N
XLogP0.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,4-pentafluorobutane-1-sulfonamide 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 3,3,4,4,4-pentafluorobutane-1-sulfonamide?
The IUPAC name of 3,3,4,4,4-pentafluorobutane-1-sulfonamide (CID 87890636) is 3,3,4,4,4-pentafluorobutane-1-sulfonamide.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutane-1-sulfonamide?
The canonical SMILES for 3,3,4,4,4-pentafluorobutane-1-sulfonamide is NS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutane-1-sulfonamide?
The InChIKey is IQEBYJVDVXBTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F5NO2S/c5-3(6,4(7,8)9)1-2-13(10,11)12/h1-2H2,(H2,10,11,12).
What are the key properties of 3,3,4,4,4-pentafluorobutane-1-sulfonamide?
3,3,4,4,4-pentafluorobutane-1-sulfonamide has a molecular weight of 227.15 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutane-1-sulfonamide is sourced from PubChem (CID 87890636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).