5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one

C20H22O4S — CID 154507543

IUPAC5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one
SMILESO=C1CCC(C(CCc2ccccc2)S(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C20H22O4S/c21-20-14-12-17(15-24-20)19(13-11-16-7-3-1-4-8-16)25(22,23)18-9-5-2-6-10-18/h1-10,17,19H,11-15H2
InChIKeyLRQKSMOHEBMXOD-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.41
Rot. Bonds6

About 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one

5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one (PubChem CID 154507543) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one
PubChem CID154507543
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one
SMILESO=C1CCC(C(CCc2ccccc2)S(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C20H22O4S/c21-20-14-12-17(15-24-20)19(13-11-16-7-3-1-4-8-16)25(22,23)18-9-5-2-6-10-18/h1-10,17,19H,11-15H2
InChIKeyLRQKSMOHEBMXOD-UHFFFAOYSA-N
XLogP3.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one?
The IUPAC name of 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one (CID 154507543) is 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one?
The canonical SMILES for 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one is O=C1CCC(C(CCc2ccccc2)S(=O)(=O)c2ccccc2)CO1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one?
The InChIKey is LRQKSMOHEBMXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c21-20-14-12-17(15-24-20)19(13-11-16-7-3-1-4-8-16)25(22,23)18-9-5-2-6-10-18/h1-10,17,19H,11-15H2.
What are the key properties of 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one?
5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-3-phenylpropyl]oxan-2-one is sourced from PubChem (CID 154507543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).