1-fluorocyclohexa-2,4-diene-1-sulfonic acid

C6H7FO3S — CID 154431167

IUPAC1-fluorocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1(F)C=CC=CC1
InChIInChI=1S/C6H7FO3S/c7-6(11(8,9)10)4-2-1-3-5-6/h1-4H,5H2,(H,8,9,10)
InChIKeyWIKNFKWHHVSHKW-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.06
Rot. Bonds1

About 1-fluorocyclohexa-2,4-diene-1-sulfonic acid

1-fluorocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 154431167) has the molecular formula C6H7FO3S and a molecular weight of 178.18 g/mol. Its IUPAC name is 1-fluorocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-fluorocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID154431167
Molecular FormulaC6H7FO3S
Molecular Weight178.18 g/mol
Exact Mass178.01
IUPAC Name1-fluorocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1(F)C=CC=CC1
InChIInChI=1S/C6H7FO3S/c7-6(11(8,9)10)4-2-1-3-5-6/h1-4H,5H2,(H,8,9,10)
InChIKeyWIKNFKWHHVSHKW-UHFFFAOYSA-N
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-fluorocyclohexa-2,4-diene-1-sulfonic acid (CID 154431167) is 1-fluorocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-fluorocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-fluorocyclohexa-2,4-diene-1-sulfonic acid is O=S(=O)(O)C1(F)C=CC=CC1.
What is the InChIKey of 1-fluorocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is WIKNFKWHHVSHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FO3S/c7-6(11(8,9)10)4-2-1-3-5-6/h1-4H,5H2,(H,8,9,10).
What are the key properties of 1-fluorocyclohexa-2,4-diene-1-sulfonic acid?
1-fluorocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 178.18 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 154431167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).