2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine

C12H16FNO4S — CID 117467304

IUPAC2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine
SMILESCOc1cc(C2CNCCO2)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-17-10-6-8(11-7-14-3-4-18-11)5-9(13)12(10)19(2,15)16/h5-6,11,14H,3-4,7H2,1-2H3
InChIKeyHYMITNRFGIKGSL-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.90
Rot. Bonds3

About 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine

2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine (PubChem CID 117467304) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine.

Molecular Properties

Compound Name2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine
PubChem CID117467304
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine
SMILESCOc1cc(C2CNCCO2)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-17-10-6-8(11-7-14-3-4-18-11)5-9(13)12(10)19(2,15)16/h5-6,11,14H,3-4,7H2,1-2H3
InChIKeyHYMITNRFGIKGSL-UHFFFAOYSA-N
XLogP0.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine?
The IUPAC name of 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine (CID 117467304) is 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine.
What is the SMILES notation for 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine?
The canonical SMILES for 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine is COc1cc(C2CNCCO2)cc(F)c1S(C)(=O)=O.
What is the InChIKey of 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine?
The InChIKey is HYMITNRFGIKGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-17-10-6-8(11-7-14-3-4-18-11)5-9(13)12(10)19(2,15)16/h5-6,11,14H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine?
2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine has a molecular weight of 289.33 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine is sourced from PubChem (CID 117467304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).