4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid

C7H3Cl3O4S — CID 141142417

IUPAC4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=S(=O)=O)C(Cl)C(Cl)=C1Cl
InChIInChI=1S/C7H3Cl3O4S/c8-4-2(7(11)12)1-3(15(13)14)5(9)6(4)10/h1,5H,(H,11,12)
InChIKeyIRHNJWFRBQRCPM-UHFFFAOYSA-N
MW289.52 g/mol
LogP1.36
Rot. Bonds1

About 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid

4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 141142417) has the molecular formula C7H3Cl3O4S and a molecular weight of 289.52 g/mol. Its IUPAC name is 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID141142417
Molecular FormulaC7H3Cl3O4S
Molecular Weight289.52 g/mol
Exact Mass287.88
IUPAC Name4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=S(=O)=O)C(Cl)C(Cl)=C1Cl
InChIInChI=1S/C7H3Cl3O4S/c8-4-2(7(11)12)1-3(15(13)14)5(9)6(4)10/h1,5H,(H,11,12)
InChIKeyIRHNJWFRBQRCPM-UHFFFAOYSA-N
XLogP1.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.52
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid (CID 141142417) is 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC(=S(=O)=O)C(Cl)C(Cl)=C1Cl.
What is the InChIKey of 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is IRHNJWFRBQRCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O4S/c8-4-2(7(11)12)1-3(15(13)14)5(9)6(4)10/h1,5H,(H,11,12).
What are the key properties of 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid?
4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 289.52 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 141142417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).