ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate

C19H24F2O4S — CID 67434897

IUPACethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate
SMILESCCOC(=O)C(CC1CC(F)C(F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H24F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,12,15-18H,2,7-11H2,1H3
InChIKeyJYNRFXFRQKPHFI-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate

ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate (PubChem CID 67434897) has the molecular formula C19H24F2O4S and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate
PubChem CID67434897
Molecular FormulaC19H24F2O4S
Molecular Weight386.46 g/mol
Exact Mass386.14
IUPAC Nameethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate
SMILESCCOC(=O)C(CC1CC(F)C(F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H24F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,12,15-18H,2,7-11H2,1H3
InChIKeyJYNRFXFRQKPHFI-UHFFFAOYSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate?
The IUPAC name of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate (CID 67434897) is ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate?
The canonical SMILES for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate is CCOC(=O)C(CC1CC(F)C(F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate?
The InChIKey is JYNRFXFRQKPHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O4S/c1-2-25-19(22)16(9-12-10-17(20)18(21)11-12)13-3-5-14(6-4-13)26(23,24)15-7-8-15/h3-6,12,15-18H,2,7-11H2,1H3.
What are the key properties of ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate?
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate has a molecular weight of 386.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate is sourced from PubChem (CID 67434897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).