1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide

C5H10F3NO3S — CID 54200622

IUPAC1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide
SMILESO=S(=O)(NCCCCO)C(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c6-5(7,8)13(11,12)9-3-1-2-4-10/h9-10H,1-4H2
InChIKeyQZKOFAWCKSUAJS-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.20
Rot. Bonds5

About 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide

1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide (PubChem CID 54200622) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide
PubChem CID54200622
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Name1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide
SMILESO=S(=O)(NCCCCO)C(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c6-5(7,8)13(11,12)9-3-1-2-4-10/h9-10H,1-4H2
InChIKeyQZKOFAWCKSUAJS-UHFFFAOYSA-N
XLogP0.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide (CID 54200622) is 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide is O=S(=O)(NCCCCO)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide?
The InChIKey is QZKOFAWCKSUAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO3S/c6-5(7,8)13(11,12)9-3-1-2-4-10/h9-10H,1-4H2.
What are the key properties of 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide?
1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide has a molecular weight of 221.20 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(4-hydroxybutyl)methanesulfonamide is sourced from PubChem (CID 54200622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).