4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide

C15H12F5NO5S — CID 99800905

IUPAC4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)cc1OC(F)(F)F)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C15H12F5NO5S/c16-14(17)8-25-10-2-4-11(5-3-10)27(23,24)21-12-6-1-9(22)7-13(12)26-15(18,19)20/h1-7,14,21-22H,8H2
InChIKeyGQTRFYWGZHHGTA-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.74
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide

4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 99800905) has the molecular formula C15H12F5NO5S and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID99800905
Molecular FormulaC15H12F5NO5S
Molecular Weight413.32 g/mol
Exact Mass413.04
IUPAC Name4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)cc1OC(F)(F)F)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C15H12F5NO5S/c16-14(17)8-25-10-2-4-11(5-3-10)27(23,24)21-12-6-1-9(22)7-13(12)26-15(18,19)20/h1-7,14,21-22H,8H2
InChIKeyGQTRFYWGZHHGTA-UHFFFAOYSA-N
XLogP3.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 99800905) is 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(O)cc1OC(F)(F)F)c1ccc(OCC(F)F)cc1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is GQTRFYWGZHHGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO5S/c16-14(17)8-25-10-2-4-11(5-3-10)27(23,24)21-12-6-1-9(22)7-13(12)26-15(18,19)20/h1-7,14,21-22H,8H2.
What are the key properties of 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide?
4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 413.32 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-N-[4-hydroxy-2-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 99800905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).