(4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate

C18H18O5S — CID 8898510

IUPAC(4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O5S/c1-24(21,22)16-10-5-9-15(13-16)18(20)23-12-6-11-17(19)14-7-3-2-4-8-14/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyPDJPBQVNAOQHCV-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.91
Rot. Bonds7

About (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate

(4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate (PubChem CID 8898510) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate
PubChem CID8898510
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O5S/c1-24(21,22)16-10-5-9-15(13-16)18(20)23-12-6-11-17(19)14-7-3-2-4-8-14/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyPDJPBQVNAOQHCV-UHFFFAOYSA-N
XLogP2.91
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate?
The IUPAC name of (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate (CID 8898510) is (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate?
The canonical SMILES for (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2ccccc2)c1.
What is the InChIKey of (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate?
The InChIKey is PDJPBQVNAOQHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-24(21,22)16-10-5-9-15(13-16)18(20)23-12-6-11-17(19)14-7-3-2-4-8-14/h2-5,7-10,13H,6,11-12H2,1H3.
What are the key properties of (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate?
(4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate has a molecular weight of 346.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylbutyl) 3-methylsulfonylbenzoate is sourced from PubChem (CID 8898510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).