1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine

C12H16FNO3S — CID 935043

IUPAC1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine
SMILESCCOc1cc(S(=O)(=O)N2CCCC2)ccc1F
InChIInChI=1S/C12H16FNO3S/c1-2-17-12-9-10(5-6-11(12)13)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyFMIFUUKJTKRFJF-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.01
Rot. Bonds4

About 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine

1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine (PubChem CID 935043) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine
PubChem CID935043
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine
SMILESCCOc1cc(S(=O)(=O)N2CCCC2)ccc1F
InChIInChI=1S/C12H16FNO3S/c1-2-17-12-9-10(5-6-11(12)13)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyFMIFUUKJTKRFJF-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 9861547
CID 9861547
CID 16739287
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CID 25138251
CID 25138251
CID 168283760
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CID 700202
CID 700202
CID 893819
CID 893819
CID 778310
CID 778310
CID 247216
CID 247216
CID 655210
CID 655210
CID 850043
CID 850043
CID 850123
CID 850123
CID 850124
CID 850124

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine (CID 935043) is 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine is CCOc1cc(S(=O)(=O)N2CCCC2)ccc1F.
What is the InChIKey of 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine?
The InChIKey is FMIFUUKJTKRFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-2-17-12-9-10(5-6-11(12)13)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine?
1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine has a molecular weight of 273.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-fluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 935043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).