ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate

C19H26O5S — CID 67485838

IUPACethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate
SMILESCCOC(=O)C(CC1CCCC1)c1ccc(S(=O)(=O)CC(C)=O)cc1
InChIInChI=1S/C19H26O5S/c1-3-24-19(21)18(12-15-6-4-5-7-15)16-8-10-17(11-9-16)25(22,23)13-14(2)20/h8-11,15,18H,3-7,12-13H2,1-2H3
InChIKeyINYGQLNPDYEMOP-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.28
Rot. Bonds8

About ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate

ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate (PubChem CID 67485838) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate
PubChem CID67485838
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Nameethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate
SMILESCCOC(=O)C(CC1CCCC1)c1ccc(S(=O)(=O)CC(C)=O)cc1
InChIInChI=1S/C19H26O5S/c1-3-24-19(21)18(12-15-6-4-5-7-15)16-8-10-17(11-9-16)25(22,23)13-14(2)20/h8-11,15,18H,3-7,12-13H2,1-2H3
InChIKeyINYGQLNPDYEMOP-UHFFFAOYSA-N
XLogP3.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate?
The IUPAC name of ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate (CID 67485838) is ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate is CCOC(=O)C(CC1CCCC1)c1ccc(S(=O)(=O)CC(C)=O)cc1.
What is the InChIKey of ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate?
The InChIKey is INYGQLNPDYEMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S/c1-3-24-19(21)18(12-15-6-4-5-7-15)16-8-10-17(11-9-16)25(22,23)13-14(2)20/h8-11,15,18H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate?
ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate has a molecular weight of 366.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 67485838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).