5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide

C11H14F3NO4S — CID 61490332

IUPAC5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
SMILESCc1ccc(OCCOCC(F)(F)F)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H14F3NO4S/c1-8-2-3-9(10(6-8)20(15,16)17)19-5-4-18-7-11(12,13)14/h2-3,6H,4-5,7H2,1H3,(H2,15,16,17)
InChIKeyGKNJDZIJHKIWEJ-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.60
Rot. Bonds6

About 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide

5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide (PubChem CID 61490332) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
PubChem CID61490332
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
SMILESCc1ccc(OCCOCC(F)(F)F)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H14F3NO4S/c1-8-2-3-9(10(6-8)20(15,16)17)19-5-4-18-7-11(12,13)14/h2-3,6H,4-5,7H2,1H3,(H2,15,16,17)
InChIKeyGKNJDZIJHKIWEJ-UHFFFAOYSA-N
XLogP1.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)-5-methylbenzenesulfonamide
CID 43457343
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
2-hexoxy-5-methylbenzenesulfonamide
CID 43164499
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 54961869
2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
CID 82921364
5-(4-methyl-2-sulfamoylphenoxy)pentanoic acid
CID 43342428
5-bromo-2-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 62104800
5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 63214533
5-amino-2-[2-(2-methoxyethoxy)ethoxy]benzenesulfonamide
CID 104560023
2-[(2,6-difluorophenyl)methoxy]-5-methylbenzenesulfonamide
CID 114930658
(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 78947557
1-[2-(2,4-dimethylphenoxy)ethoxy]-2-methylpropan-2-amine
CID 82354127

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The IUPAC name of 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide (CID 61490332) is 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide.
What is the SMILES notation for 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The canonical SMILES for 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide is Cc1ccc(OCCOCC(F)(F)F)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The InChIKey is GKNJDZIJHKIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-8-2-3-9(10(6-8)20(15,16)17)19-5-4-18-7-11(12,13)14/h2-3,6H,4-5,7H2,1H3,(H2,15,16,17).
What are the key properties of 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide has a molecular weight of 313.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide is sourced from PubChem (CID 61490332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).