3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C8H7ClF3NO3S — CID 43164463

IUPAC3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H7ClF3NO3S/c9-6-3-5(17(13,14)15)1-2-7(6)16-4-8(10,11)12/h1-3H,4H2,(H2,13,14,15)
InChIKeyWJPUNXBYQSKUAK-UHFFFAOYSA-N
MW289.66 g/mol
LogP1.93
Rot. Bonds3

About 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 43164463) has the molecular formula C8H7ClF3NO3S and a molecular weight of 289.66 g/mol. Its IUPAC name is 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID43164463
Molecular FormulaC8H7ClF3NO3S
Molecular Weight289.66 g/mol
Exact Mass288.98
IUPAC Name3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H7ClF3NO3S/c9-6-3-5(17(13,14)15)1-2-7(6)16-4-8(10,11)12/h1-3H,4H2,(H2,13,14,15)
InChIKeyWJPUNXBYQSKUAK-UHFFFAOYSA-N
XLogP1.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.66
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 43164463) is 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is NS(=O)(=O)c1ccc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is WJPUNXBYQSKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO3S/c9-6-3-5(17(13,14)15)1-2-7(6)16-4-8(10,11)12/h1-3H,4H2,(H2,13,14,15).
What are the key properties of 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 289.66 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 43164463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).