ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate

C16H14O5S — CID 15093078

IUPACethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2ccccc2)cccc1=O
InChIInChI=1S/C16H14O5S/c1-2-21-16(18)14-11-13(9-6-10-15(14)17)22(19,20)12-7-4-3-5-8-12/h3-11H,2H2,1H3
InChIKeyPNIVPQYRMRUULI-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.06
Rot. Bonds4

About ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate

ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 15093078) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate
PubChem CID15093078
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Nameethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2ccccc2)cccc1=O
InChIInChI=1S/C16H14O5S/c1-2-21-16(18)14-11-13(9-6-10-15(14)17)22(19,20)12-7-4-3-5-8-12/h3-11H,2H2,1H3
InChIKeyPNIVPQYRMRUULI-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate (CID 15093078) is ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate is CCOC(=O)c1cc(S(=O)(=O)c2ccccc2)cccc1=O.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is PNIVPQYRMRUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-2-21-16(18)14-11-13(9-6-10-15(14)17)22(19,20)12-7-4-3-5-8-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate?
ethyl 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-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 3-(benzenesulfonyl)-7-oxocyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 15093078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).