2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide

C13H18F3NO3S — CID 115514527

IUPAC2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(C)c(C)c1OCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-8-7-11(21(17,18)19)9(2)10(3)12(8)20-6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeyZLEVBKJLQTXQRV-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.98
Rot. Bonds5

About 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide

2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide (PubChem CID 115514527) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide.

Molecular Properties

Compound Name2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide
PubChem CID115514527
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(C)c(C)c1OCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-8-7-11(21(17,18)19)9(2)10(3)12(8)20-6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeyZLEVBKJLQTXQRV-UHFFFAOYSA-N
XLogP2.98
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 63214533
4-[(Z)-2,3-dichloroprop-2-enoxy]-2,3,5-trimethylbenzenesulfonamide
CID 82911867
4-(2-fluoroethoxy)-2,3,5-trimethylbenzenesulfonyl chloride
CID 80699431
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
3-methoxy-2,4,5-trimethylbenzenesulfonamide
CID 175068082
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonamide
CID 83158027
3,5-dimethyl-2-pent-4-enoxybenzenesulfonamide
CID 82914810
2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326282
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
5-methyl-2,4-bis(trifluoromethyl)benzenesulfonamide
CID 119007924

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The IUPAC name of 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide (CID 115514527) is 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide.
What is the SMILES notation for 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The canonical SMILES for 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide is Cc1cc(S(N)(=O)=O)c(C)c(C)c1OCCCC(F)(F)F.
What is the InChIKey of 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The InChIKey is ZLEVBKJLQTXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-8-7-11(21(17,18)19)9(2)10(3)12(8)20-6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19).
What are the key properties of 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide?
2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide is sourced from PubChem (CID 115514527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).