3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine

C15H14F4N2O3S — CID 122467184

IUPAC3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C15H14F4N2O3S/c1-2-25(22,23)12-4-3-7-20-13(12)11-6-5-10(8-21-11)24-9-15(18,19)14(16)17/h3-8,14H,2,9H2,1H3
InChIKeyCESQALOYRRQBTB-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.22
Rot. Bonds7

About 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine

3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine (PubChem CID 122467184) has the molecular formula C15H14F4N2O3S and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine
PubChem CID122467184
Molecular FormulaC15H14F4N2O3S
Molecular Weight378.35 g/mol
Exact Mass378.07
IUPAC Name3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C15H14F4N2O3S/c1-2-25(22,23)12-4-3-7-20-13(12)11-6-5-10(8-21-11)24-9-15(18,19)14(16)17/h3-8,14H,2,9H2,1H3
InChIKeyCESQALOYRRQBTB-UHFFFAOYSA-N
XLogP3.22
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine (CID 122467184) is 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine is CCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)F)cn1.
What is the InChIKey of 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine?
The InChIKey is CESQALOYRRQBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O3S/c1-2-25(22,23)12-4-3-7-20-13(12)11-6-5-10(8-21-11)24-9-15(18,19)14(16)17/h3-8,14H,2,9H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine?
3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine has a molecular weight of 378.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridine is sourced from PubChem (CID 122467184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).