dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

C17H14O8S — CID 67900334

IUPACdimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC(=O)C(C(=O)OC)=C(S(=O)(=O)c2cccc(C)c2)C1=O
InChIInChI=1S/C17H14O8S/c1-9-5-4-6-10(7-9)26(22,23)15-13(17(21)25-3)12(18)8-11(14(15)19)16(20)24-2/h4-8H,1-3H3
InChIKeyNAQQNCYEVPCUFF-UHFFFAOYSA-N
MW378.36 g/mol
LogP0.45
Rot. Bonds4

About dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 67900334) has the molecular formula C17H14O8S and a molecular weight of 378.36 g/mol. Its IUPAC name is dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID67900334
Molecular FormulaC17H14O8S
Molecular Weight378.36 g/mol
Exact Mass378.04
IUPAC Namedimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC(=O)C(C(=O)OC)=C(S(=O)(=O)c2cccc(C)c2)C1=O
InChIInChI=1S/C17H14O8S/c1-9-5-4-6-10(7-9)26(22,23)15-13(17(21)25-3)12(18)8-11(14(15)19)16(20)24-2/h4-8H,1-3H3
InChIKeyNAQQNCYEVPCUFF-UHFFFAOYSA-N
XLogP0.45
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (CID 67900334) is dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is COC(=O)C1=CC(=O)C(C(=O)OC)=C(S(=O)(=O)c2cccc(C)c2)C1=O.
What is the InChIKey of dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is NAQQNCYEVPCUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8S/c1-9-5-4-6-10(7-9)26(22,23)15-13(17(21)25-3)12(18)8-11(14(15)19)16(20)24-2/h4-8H,1-3H3.
What are the key properties of dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 378.36 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 67900334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).