5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one

C18H20O4S — CID 102084574

IUPAC5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one
SMILESCCCCC1=C2COCC=C2C(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H20O4S/c1-2-3-9-14-16-12-22-11-10-15(16)18(17(14)19)23(20,21)13-7-5-4-6-8-13/h4-8,10,18H,2-3,9,11-12H2,1H3
InChIKeyZLPWBCWETXQKSL-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.86
Rot. Bonds5

About 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one

5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one (PubChem CID 102084574) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one
PubChem CID102084574
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one
SMILESCCCCC1=C2COCC=C2C(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H20O4S/c1-2-3-9-14-16-12-22-11-10-15(16)18(17(14)19)23(20,21)13-7-5-4-6-8-13/h4-8,10,18H,2-3,9,11-12H2,1H3
InChIKeyZLPWBCWETXQKSL-UHFFFAOYSA-N
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one?
The IUPAC name of 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one (CID 102084574) is 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one.
What is the SMILES notation for 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one?
The canonical SMILES for 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one is CCCCC1=C2COCC=C2C(S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one?
The InChIKey is ZLPWBCWETXQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-2-3-9-14-16-12-22-11-10-15(16)18(17(14)19)23(20,21)13-7-5-4-6-8-13/h4-8,10,18H,2-3,9,11-12H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one?
5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one has a molecular weight of 332.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one is sourced from PubChem (CID 102084574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).