2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine

C17H16F5NO4S — CID 129069887

IUPAC2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCS(=O)(=O)c1ccc(OC)cc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H16F5NO4S/c1-3-28(24,25)15-7-5-11(26-2)8-13(15)14-6-4-12(9-23-14)27-10-16(18,19)17(20,21)22/h4-9H,3,10H2,1-2H3
InChIKeyHZCHSXOCWDIIJK-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.13
Rot. Bonds7

About 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine

2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine (PubChem CID 129069887) has the molecular formula C17H16F5NO4S and a molecular weight of 425.38 g/mol. Its IUPAC name is 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine.

Molecular Properties

Compound Name2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
PubChem CID129069887
Molecular FormulaC17H16F5NO4S
Molecular Weight425.38 g/mol
Exact Mass425.07
IUPAC Name2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCS(=O)(=O)c1ccc(OC)cc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H16F5NO4S/c1-3-28(24,25)15-7-5-11(26-2)8-13(15)14-6-4-12(9-23-14)27-10-16(18,19)17(20,21)22/h4-9H,3,10H2,1-2H3
InChIKeyHZCHSXOCWDIIJK-UHFFFAOYSA-N
XLogP4.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 74237966
CID 74237966
CID 168289625
CID 168289625
CID 168907444
CID 168907444
CID 168907459
CID 168907459
CID 168907584
CID 168907584
CID 168907594
CID 168907594
CID 135077645
CID 135077645
CID 10341395
CID 10341395
CID 10390777
CID 10390777
CID 11430498
CID 11430498
CID 18797518
CID 18797518
CID 18797535
CID 18797535

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The IUPAC name of 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine (CID 129069887) is 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine.
What is the SMILES notation for 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The canonical SMILES for 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine is CCS(=O)(=O)c1ccc(OC)cc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The InChIKey is HZCHSXOCWDIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NO4S/c1-3-28(24,25)15-7-5-11(26-2)8-13(15)14-6-4-12(9-23-14)27-10-16(18,19)17(20,21)22/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine has a molecular weight of 425.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonyl-5-methoxyphenyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine is sourced from PubChem (CID 129069887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).