ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate

C10H12O5S — CID 53445295

IUPACethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(=S(=O)=O)CC=C1OC
InChIInChI=1S/C10H12O5S/c1-3-15-10(11)8-6-7(16(12)13)4-5-9(8)14-2/h5-6H,3-4H2,1-2H3
InChIKeyDLGFAUDTFCKARA-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.46
Rot. Bonds3

About ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate

ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 53445295) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate
PubChem CID53445295
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Nameethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(=S(=O)=O)CC=C1OC
InChIInChI=1S/C10H12O5S/c1-3-15-10(11)8-6-7(16(12)13)4-5-9(8)14-2/h5-6H,3-4H2,1-2H3
InChIKeyDLGFAUDTFCKARA-UHFFFAOYSA-N
XLogP0.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 58557119
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone
CID 143106673
diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809203
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate
CID 58200372
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate (CID 53445295) is ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=CC(=S(=O)=O)CC=C1OC.
What is the InChIKey of ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is DLGFAUDTFCKARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-3-15-10(11)8-6-7(16(12)13)4-5-9(8)14-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate?
ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 244.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 53445295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).