4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid

C8H8O4S — CID 87537943

IUPAC4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(=S(=O)=O)C(C(=O)O)C=C1
InChIInChI=1S/C8H8O4S/c1-5-2-3-6(8(9)10)7(4-5)13(11)12/h2-4,6H,1H3,(H,9,10)
InChIKeyNALAPCIGASSYKL-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.25
Rot. Bonds1

About 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid

4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87537943) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87537943
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(=S(=O)=O)C(C(=O)O)C=C1
InChIInChI=1S/C8H8O4S/c1-5-2-3-6(8(9)10)7(4-5)13(11)12/h2-4,6H,1H3,(H,9,10)
InChIKeyNALAPCIGASSYKL-UHFFFAOYSA-N
XLogP0.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (CID 87537943) is 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(=S(=O)=O)C(C(=O)O)C=C1.
What is the InChIKey of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NALAPCIGASSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-5-2-3-6(8(9)10)7(4-5)13(11)12/h2-4,6H,1H3,(H,9,10).
What are the key properties of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 200.22 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).