(2-cyclopentyl-3-methylsulfonylphenyl) propanoate

C15H20O4S — CID 57260614

IUPAC(2-cyclopentyl-3-methylsulfonylphenyl) propanoate
SMILESCCC(=O)Oc1cccc(S(C)(=O)=O)c1C1CCCC1
InChIInChI=1S/C15H20O4S/c1-3-14(16)19-12-9-6-10-13(20(2,17)18)15(12)11-7-4-5-8-11/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyUBCHHYWMKARCEB-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.06
Rot. Bonds4

About (2-cyclopentyl-3-methylsulfonylphenyl) propanoate

(2-cyclopentyl-3-methylsulfonylphenyl) propanoate (PubChem CID 57260614) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2-cyclopentyl-3-methylsulfonylphenyl) propanoate.

Molecular Properties

Compound Name(2-cyclopentyl-3-methylsulfonylphenyl) propanoate
PubChem CID57260614
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(2-cyclopentyl-3-methylsulfonylphenyl) propanoate
SMILESCCC(=O)Oc1cccc(S(C)(=O)=O)c1C1CCCC1
InChIInChI=1S/C15H20O4S/c1-3-14(16)19-12-9-6-10-13(20(2,17)18)15(12)11-7-4-5-8-11/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyUBCHHYWMKARCEB-UHFFFAOYSA-N
XLogP3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-3-methylsulfonylphenyl) propanoate?
The IUPAC name of (2-cyclopentyl-3-methylsulfonylphenyl) propanoate (CID 57260614) is (2-cyclopentyl-3-methylsulfonylphenyl) propanoate.
What is the SMILES notation for (2-cyclopentyl-3-methylsulfonylphenyl) propanoate?
The canonical SMILES for (2-cyclopentyl-3-methylsulfonylphenyl) propanoate is CCC(=O)Oc1cccc(S(C)(=O)=O)c1C1CCCC1.
What is the InChIKey of (2-cyclopentyl-3-methylsulfonylphenyl) propanoate?
The InChIKey is UBCHHYWMKARCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-14(16)19-12-9-6-10-13(20(2,17)18)15(12)11-7-4-5-8-11/h6,9-11H,3-5,7-8H2,1-2H3.
What are the key properties of (2-cyclopentyl-3-methylsulfonylphenyl) propanoate?
(2-cyclopentyl-3-methylsulfonylphenyl) propanoate has a molecular weight of 296.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-3-methylsulfonylphenyl) propanoate is sourced from PubChem (CID 57260614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).