6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one

C13H14O4S — CID 134861228

IUPAC6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one
SMILESCc1ccc(S(=O)(=O)C2CC=CCOC2=O)cc1
InChIInChI=1S/C13H14O4S/c1-10-5-7-11(8-6-10)18(15,16)12-4-2-3-9-17-13(12)14/h2-3,5-8,12H,4,9H2,1H3
InChIKeyOICJRWXEZMHOJQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.64
Rot. Bonds2

About 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one

6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one (PubChem CID 134861228) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one
PubChem CID134861228
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one
SMILESCc1ccc(S(=O)(=O)C2CC=CCOC2=O)cc1
InChIInChI=1S/C13H14O4S/c1-10-5-7-11(8-6-10)18(15,16)12-4-2-3-9-17-13(12)14/h2-3,5-8,12H,4,9H2,1H3
InChIKeyOICJRWXEZMHOJQ-UHFFFAOYSA-N
XLogP1.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one (CID 134861228) is 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one is Cc1ccc(S(=O)(=O)C2CC=CCOC2=O)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one?
The InChIKey is OICJRWXEZMHOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-10-5-7-11(8-6-10)18(15,16)12-4-2-3-9-17-13(12)14/h2-3,5-8,12H,4,9H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one?
6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one has a molecular weight of 266.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 134861228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).