4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide

C12H16F3NO3S — CID 106954586

IUPAC4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCCC(F)(F)F)c(C)cc1O
InChIInChI=1S/C12H16F3NO3S/c1-8-7-11(17)9(2)6-10(8)16-20(18,19)5-3-4-12(13,14)15/h6-7,16-17H,3-5H2,1-2H3
InChIKeyYYOYXSPMBVULFA-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.09
Rot. Bonds5

About 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide (PubChem CID 106954586) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
PubChem CID106954586
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCCC(F)(F)F)c(C)cc1O
InChIInChI=1S/C12H16F3NO3S/c1-8-7-11(17)9(2)6-10(8)16-20(18,19)5-3-4-12(13,14)15/h6-7,16-17H,3-5H2,1-2H3
InChIKeyYYOYXSPMBVULFA-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide (CID 106954586) is 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide is Cc1cc(NS(=O)(=O)CCCC(F)(F)F)c(C)cc1O.
What is the InChIKey of 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide?
The InChIKey is YYOYXSPMBVULFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-8-7-11(17)9(2)6-10(8)16-20(18,19)5-3-4-12(13,14)15/h6-7,16-17H,3-5H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide has a molecular weight of 311.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide is sourced from PubChem (CID 106954586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).