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

C7H6O4S — CID 87282734

IUPAC6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C7H6O4S/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-5H,(H,8,9)
InChIKeyUSSHTWOXWQEPPI-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.14
Rot. Bonds1

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

6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87282734) has the molecular formula C7H6O4S and a molecular weight of 186.19 g/mol. Its IUPAC name is 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87282734
Molecular FormulaC7H6O4S
Molecular Weight186.19 g/mol
Exact Mass186.00
IUPAC Name6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C7H6O4S/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-5H,(H,8,9)
InChIKeyUSSHTWOXWQEPPI-UHFFFAOYSA-N
XLogP-0.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.14
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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Related Compounds

5-Chloro-4-fluoro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 88245180
6-Sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 141024920
2-Fluoro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 141719110
3-Chlorosulfonyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 177735323
o-Sulfonyl-benzeneacetic acid
CID 129757555
2-(4-Sulfonylcyclohexa-1,5-dien-1-yl)acetic acid
CID 21652174
6-Sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid
CID 86738768
3-Sulfonylcyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 87168877
6-Chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 87402205
5-Methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87460154
4-Chloro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87471318
4-Methyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87537943

Frequently Asked Questions

What is the IUPAC name of 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (CID 87282734) is 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1=S(=O)=O.
What is the InChIKey of 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is USSHTWOXWQEPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-5H,(H,8,9).
What are the key properties of 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87282734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).