5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid

C6H8FNO3S — CID 91551595

IUPAC5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESNC1C=CC(F)=C(S(=O)(=O)O)C1
InChIInChI=1S/C6H8FNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-2,4H,3,8H2,(H,9,10,11)
InChIKeyWWNAPTKEBGSFDI-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.34
Rot. Bonds1

About 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid

5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 91551595) has the molecular formula C6H8FNO3S and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID91551595
Molecular FormulaC6H8FNO3S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESNC1C=CC(F)=C(S(=O)(=O)O)C1
InChIInChI=1S/C6H8FNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-2,4H,3,8H2,(H,9,10,11)
InChIKeyWWNAPTKEBGSFDI-UHFFFAOYSA-N
XLogP0.34
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Sulfonylaniline
CID 87974308
4-Amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid
CID 91286099
3-Amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid
CID 91546568
4-Fluoro-6-methylsulfonylcyclohexa-2,4-dien-1-amine
CID 176707607
6-Amino-1-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonic acid
CID 153746513
5-Aminocyclohexa-1,3-diene-1,4-disulfonic acid
CID 18968175
4-Aminocyclohexa-1,5-diene-1-sulfonic acid
CID 18968176
4,6-Diaminocyclohexa-2,4-diene-1-sulfonic acid
CID 18972259
6-Amino-3-chloro-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 20452579
2,4-Diaminocyclohexa-1,5-diene-1-sulfonic acid
CID 21525091
6-Amino-1-chlorocyclohexa-2,4-diene-1-sulfonic acid
CID 21652524
1-Aminocyclohexa-2,4-diene-1-sulfonic acid
CID 21667404

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid (CID 91551595) is 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid is NC1C=CC(F)=C(S(=O)(=O)O)C1.
What is the InChIKey of 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is WWNAPTKEBGSFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-2,4H,3,8H2,(H,9,10,11).
What are the key properties of 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid?
5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 193.20 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 91551595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).