1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone

C20H22O4S — CID 164668404

IUPAC1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC2COCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O4S/c1-15(21)17-9-7-16(8-10-17)11-18-12-24-13-19(18)14-25(22,23)20-5-3-2-4-6-20/h2-10,18-19H,11-14H2,1H3
InChIKeyHUKIAYGBLPUAJC-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.17
Rot. Bonds6

About 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone

1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone (PubChem CID 164668404) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone
PubChem CID164668404
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC2COCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O4S/c1-15(21)17-9-7-16(8-10-17)11-18-12-24-13-19(18)14-25(22,23)20-5-3-2-4-6-20/h2-10,18-19H,11-14H2,1H3
InChIKeyHUKIAYGBLPUAJC-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone (CID 164668404) is 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CC2COCC2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone?
The InChIKey is HUKIAYGBLPUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-15(21)17-9-7-16(8-10-17)11-18-12-24-13-19(18)14-25(22,23)20-5-3-2-4-6-20/h2-10,18-19H,11-14H2,1H3.
What are the key properties of 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone?
1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone has a molecular weight of 358.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(benzenesulfonylmethyl)oxolan-3-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 164668404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).