2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine

C16H11ClF8N2O3S — CID 122467220

IUPAC2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(Cl)nc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H11ClF8N2O3S/c1-2-31(28,29)11-5-9(15(20,21)22)13(17)27-12(11)10-4-3-8(6-26-10)30-7-14(18,19)16(23,24)25/h3-6H,2,7H2,1H3
InChIKeyABVMPVBLKCXBQC-UHFFFAOYSA-N
MW498.78 g/mol
LogP5.19
Rot. Bonds6

About 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine

2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine (PubChem CID 122467220) has the molecular formula C16H11ClF8N2O3S and a molecular weight of 498.78 g/mol. Its IUPAC name is 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
PubChem CID122467220
Molecular FormulaC16H11ClF8N2O3S
Molecular Weight498.78 g/mol
Exact Mass498.01
IUPAC Name2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(Cl)nc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H11ClF8N2O3S/c1-2-31(28,29)11-5-9(15(20,21)22)13(17)27-12(11)10-4-3-8(6-26-10)30-7-14(18,19)16(23,24)25/h3-6H,2,7H2,1H3
InChIKeyABVMPVBLKCXBQC-UHFFFAOYSA-N
XLogP5.19
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine (CID 122467220) is 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)c(Cl)nc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The InChIKey is ABVMPVBLKCXBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF8N2O3S/c1-2-31(28,29)11-5-9(15(20,21)22)13(17)27-12(11)10-4-3-8(6-26-10)30-7-14(18,19)16(23,24)25/h3-6H,2,7H2,1H3.
What are the key properties of 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine has a molecular weight of 498.78 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 122467220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).