6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol

C13H20FNO3S — CID 112585907

IUPAC6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol
SMILESCCC(O)(CCCS(=O)(=O)CC)c1ccc(F)cn1
InChIInChI=1S/C13H20FNO3S/c1-3-13(16,8-5-9-19(17,18)4-2)12-7-6-11(14)10-15-12/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyHPOCYSMZFALNIG-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.03
Rot. Bonds7

About 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol

6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol (PubChem CID 112585907) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol.

Molecular Properties

Compound Name6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol
PubChem CID112585907
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol
SMILESCCC(O)(CCCS(=O)(=O)CC)c1ccc(F)cn1
InChIInChI=1S/C13H20FNO3S/c1-3-13(16,8-5-9-19(17,18)4-2)12-7-6-11(14)10-15-12/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyHPOCYSMZFALNIG-UHFFFAOYSA-N
XLogP2.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol?
The IUPAC name of 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol (CID 112585907) is 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol.
What is the SMILES notation for 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol?
The canonical SMILES for 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol is CCC(O)(CCCS(=O)(=O)CC)c1ccc(F)cn1.
What is the InChIKey of 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol?
The InChIKey is HPOCYSMZFALNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-3-13(16,8-5-9-19(17,18)4-2)12-7-6-11(14)10-15-12/h6-7,10,16H,3-5,8-9H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol?
6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol has a molecular weight of 289.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-3-(5-fluoro-2-pyridinyl)hexan-3-ol is sourced from PubChem (CID 112585907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).