5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

C21H18O4S — CID 16724898

IUPAC5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)CCOCC2=C1c1ccccc1
InChIInChI=1S/C21H18O4S/c22-19-13-17-18(21(19)15-7-3-1-4-8-15)14-25-12-11-20(17)26(23,24)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyCFPOWKCOFCXJBQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.56
Rot. Bonds3

About 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (PubChem CID 16724898) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
PubChem CID16724898
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)CCOCC2=C1c1ccccc1
InChIInChI=1S/C21H18O4S/c22-19-13-17-18(21(19)15-7-3-1-4-8-15)14-25-12-11-20(17)26(23,24)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyCFPOWKCOFCXJBQ-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The IUPAC name of 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (CID 16724898) is 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.
What is the SMILES notation for 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The canonical SMILES for 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is O=C1CC2=C(S(=O)(=O)c3ccccc3)CCOCC2=C1c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The InChIKey is CFPOWKCOFCXJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c22-19-13-17-18(21(19)15-7-3-1-4-8-15)14-25-12-11-20(17)26(23,24)16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one has a molecular weight of 366.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is sourced from PubChem (CID 16724898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).