4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid

C6H8FNO3S — CID 91286099

IUPAC4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESNC1C=C(F)C(S(=O)(=O)O)=CC1
InChIInChI=1S/C6H8FNO3S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h2-4H,1,8H2,(H,9,10,11)
InChIKeyXIIFMKOJGHINHI-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.34
Rot. Bonds1

About 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid

4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 91286099) has the molecular formula C6H8FNO3S and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID91286099
Molecular FormulaC6H8FNO3S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESNC1C=C(F)C(S(=O)(=O)O)=CC1
InChIInChI=1S/C6H8FNO3S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h2-4H,1,8H2,(H,9,10,11)
InChIKeyXIIFMKOJGHINHI-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

3-Amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid
CID 91546568
5-Amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91551595
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
1,6-Diaminocyclohexa-2,4-diene-1-sulfonic acid
CID 23064855
6-Amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 87845498
4-Aminocyclohexa-1,5-diene-1-sulfinate
CID 89073879
(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid
CID 90346899
6-Aminocyclohexa-1,3-diene-1-sulfonic acid
CID 123498999
5-Aminocyclohexa-1,3-diene-1-sulfonic acid
CID 143466811
6-Aminocyclohexa-1,3-diene-1,3-disulfonic acid
CID 147475840

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid (CID 91286099) is 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid is NC1C=C(F)C(S(=O)(=O)O)=CC1.
What is the InChIKey of 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is XIIFMKOJGHINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h2-4H,1,8H2,(H,9,10,11).
What are the key properties of 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid?
4-amino-6-fluorocyclohexa-1,5-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 4-amino-6-fluorocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 91286099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).