5-(benzenesulfonyl)-6-propyloxan-2-one

C14H18O4S — CID 14291362

IUPAC5-(benzenesulfonyl)-6-propyloxan-2-one
SMILESCCCC1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-2-6-12-13(9-10-14(15)18-12)19(16,17)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3
InChIKeyWFBZOPGKDRXVOX-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.33
Rot. Bonds4

About 5-(benzenesulfonyl)-6-propyloxan-2-one

5-(benzenesulfonyl)-6-propyloxan-2-one (PubChem CID 14291362) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-propyloxan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-propyloxan-2-one
PubChem CID14291362
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name5-(benzenesulfonyl)-6-propyloxan-2-one
SMILESCCCC1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-2-6-12-13(9-10-14(15)18-12)19(16,17)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3
InChIKeyWFBZOPGKDRXVOX-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Methyl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297683
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate
CID 14489796
Ethyl 2-fluoro-2-(phenylsulfinyl)dodecanoate (ACI)
CID 178256289
Methyl 3-(4-fluorophenyl)sulfonyloctanoate
CID 138630561
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-propyloxan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-propyloxan-2-one (CID 14291362) is 5-(benzenesulfonyl)-6-propyloxan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-propyloxan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-propyloxan-2-one is CCCC1OC(=O)CCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-6-propyloxan-2-one?
The InChIKey is WFBZOPGKDRXVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-2-6-12-13(9-10-14(15)18-12)19(16,17)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-6-propyloxan-2-one?
5-(benzenesulfonyl)-6-propyloxan-2-one has a molecular weight of 282.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-propyloxan-2-one is sourced from PubChem (CID 14291362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).