1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one

C13H16O4S — CID 131989632

IUPAC1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one
SMILESCC(=O)C(C1CCOC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-10(14)13(11-7-8-17-9-11)18(15,16)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3
InChIKeyCHSDPYCAACWSNC-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.45
Rot. Bonds4

About 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one

1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one (PubChem CID 131989632) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one
PubChem CID131989632
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one
SMILESCC(=O)C(C1CCOC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-10(14)13(11-7-8-17-9-11)18(15,16)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3
InChIKeyCHSDPYCAACWSNC-UHFFFAOYSA-N
XLogP1.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one (CID 131989632) is 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one is CC(=O)C(C1CCOC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one?
The InChIKey is CHSDPYCAACWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10(14)13(11-7-8-17-9-11)18(15,16)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one?
1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one has a molecular weight of 268.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-(oxolan-3-yl)propan-2-one is sourced from PubChem (CID 131989632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).