5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

C15H14O4S — CID 11572853

IUPAC5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESO=C1C=C2COCCC(S(=O)(=O)c3ccccc3)=C2C1
InChIInChI=1S/C15H14O4S/c16-12-8-11-10-19-7-6-15(14(11)9-12)20(17,18)13-4-2-1-3-5-13/h1-5,8H,6-7,9-10H2
InChIKeyAYQOMUHLTWAWTO-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.03
Rot. Bonds2

About 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (PubChem CID 11572853) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
PubChem CID11572853
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESO=C1C=C2COCCC(S(=O)(=O)c3ccccc3)=C2C1
InChIInChI=1S/C15H14O4S/c16-12-8-11-10-19-7-6-15(14(11)9-12)20(17,18)13-4-2-1-3-5-13/h1-5,8H,6-7,9-10H2
InChIKeyAYQOMUHLTWAWTO-UHFFFAOYSA-N
XLogP2.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The IUPAC name of 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (CID 11572853) is 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.
What is the SMILES notation for 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The canonical SMILES for 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is O=C1C=C2COCCC(S(=O)(=O)c3ccccc3)=C2C1.
What is the InChIKey of 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The InChIKey is AYQOMUHLTWAWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c16-12-8-11-10-19-7-6-15(14(11)9-12)20(17,18)13-4-2-1-3-5-13/h1-5,8H,6-7,9-10H2.
What are the key properties of 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one has a molecular weight of 290.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is sourced from PubChem (CID 11572853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).