ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C16H14O5S — CID 15093077

IUPACethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cccc(=O)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H14O5S/c1-2-21-16(18)12-7-6-10-14(17)15(11-12)22(19,20)13-8-4-3-5-9-13/h3-11H,2H2,1H3
InChIKeyPKIBIYLEPBKLKS-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.06
Rot. Bonds4

About ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate

ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 15093077) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID15093077
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Nameethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cccc(=O)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H14O5S/c1-2-21-16(18)12-7-6-10-14(17)15(11-12)22(19,20)13-8-4-3-5-9-13/h3-11H,2H2,1H3
InChIKeyPKIBIYLEPBKLKS-UHFFFAOYSA-N
XLogP2.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 15093077) is ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate is CCOC(=O)c1cccc(=O)c(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is PKIBIYLEPBKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-2-21-16(18)12-7-6-10-14(17)15(11-12)22(19,20)13-8-4-3-5-9-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 15093077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).