N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide

C14H3ClF9NO3S — CID 170318845

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C14H3ClF9NO3S/c15-4-2-5(16)3(7-8(17)10(19)12(21)11(20)9(7)18)1-6(4)29(27,28)25-13(26)14(22,23)24/h1-2H,(H,25,26)
InChIKeyKLYCKDGFSFARBG-UHFFFAOYSA-N
MW471.68 g/mol
LogP4.21
Rot. Bonds3

About N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide

N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide (PubChem CID 170318845) has the molecular formula C14H3ClF9NO3S and a molecular weight of 471.68 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide
PubChem CID170318845
Molecular FormulaC14H3ClF9NO3S
Molecular Weight471.68 g/mol
Exact Mass470.94
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C14H3ClF9NO3S/c15-4-2-5(16)3(7-8(17)10(19)12(21)11(20)9(7)18)1-6(4)29(27,28)25-13(26)14(22,23)24/h1-2H,(H,25,26)
InChIKeyKLYCKDGFSFARBG-UHFFFAOYSA-N
XLogP4.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide (CID 170318845) is N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide is O=C(NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide?
The InChIKey is KLYCKDGFSFARBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3ClF9NO3S/c15-4-2-5(16)3(7-8(17)10(19)12(21)11(20)9(7)18)1-6(4)29(27,28)25-13(26)14(22,23)24/h1-2H,(H,25,26).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide?
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide has a molecular weight of 471.68 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170318845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).