2-methylsulfonylcyclohexa-2,5-diene-1,4-dione

C7H6O4S — CID 19077033

IUPAC2-methylsulfonylcyclohexa-2,5-diene-1,4-dione
SMILESCS(=O)(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C7H6O4S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3
InChIKeyDLCVSCVTYNSJRR-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.38
Rot. Bonds1

About 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione

2-methylsulfonylcyclohexa-2,5-diene-1,4-dione (PubChem CID 19077033) has the molecular formula C7H6O4S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methylsulfonylcyclohexa-2,5-diene-1,4-dione
PubChem CID19077033
Molecular FormulaC7H6O4S
Molecular Weight186.19 g/mol
Exact Mass186.00
IUPAC Name2-methylsulfonylcyclohexa-2,5-diene-1,4-dione
SMILESCS(=O)(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C7H6O4S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3
InChIKeyDLCVSCVTYNSJRR-UHFFFAOYSA-N
XLogP-0.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione (CID 19077033) is 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione is CS(=O)(=O)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is DLCVSCVTYNSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3.
What are the key properties of 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione?
2-methylsulfonylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 186.19 g/mol, XLogP of -0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19077033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).