4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide

C10H12F3NO4S — CID 170128451

IUPAC4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide
SMILESO=S(=O)(NC(O)CCC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C10H12F3NO4S/c11-10(12,13)6-5-9(16)14-19(17,18)8-3-1-7(15)2-4-8/h1-4,9,14-16H,5-6H2
InChIKeyGFBTZTVAHOEGMG-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.33
Rot. Bonds5

About 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide

4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide (PubChem CID 170128451) has the molecular formula C10H12F3NO4S and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide
PubChem CID170128451
Molecular FormulaC10H12F3NO4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide
SMILESO=S(=O)(NC(O)CCC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C10H12F3NO4S/c11-10(12,13)6-5-9(16)14-19(17,18)8-3-1-7(15)2-4-8/h1-4,9,14-16H,5-6H2
InChIKeyGFBTZTVAHOEGMG-UHFFFAOYSA-N
XLogP1.33
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
4-hydroxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470475
4-hydroxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54955559
4-(trifluoromethylsulfonyl)phenol
CID 14857426
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 1252396
N-ethyl-4-hydroxybenzenesulfonamide
CID 43135494
4-(4-hydroxyphenyl)sulfanyl-N-propan-2-ylbenzenesulfonamide
CID 61032104
4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
CID 114958441
2-[(4-hydroxyphenyl)sulfonylamino]-3-methylbutanamide
CID 106346489
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 167790252
2,2,2-trifluoro-N-[2-[2-[2-[(4-hydroxyphenyl)sulfonylamino]ethoxy]ethoxy]ethyl]acetamide
CID 90041748

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide (CID 170128451) is 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide is O=S(=O)(NC(O)CCC(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide?
The InChIKey is GFBTZTVAHOEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S/c11-10(12,13)6-5-9(16)14-19(17,18)8-3-1-7(15)2-4-8/h1-4,9,14-16H,5-6H2.
What are the key properties of 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide?
4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide has a molecular weight of 299.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(4,4,4-trifluoro-1-hydroxybutyl)benzenesulfonamide is sourced from PubChem (CID 170128451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).