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

C6H8FNO3S — CID 91546568

IUPAC3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESNC1C=C(S(=O)(=O)O)C=CC1F
InChIInChI=1S/C6H8FNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,5-6H,8H2,(H,9,10,11)
InChIKeyVVSUHKWRMJRINC-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.01
Rot. Bonds1

About 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid

3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 91546568) has the molecular formula C6H8FNO3S and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID91546568
Molecular FormulaC6H8FNO3S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESNC1C=C(S(=O)(=O)O)C=CC1F
InChIInChI=1S/C6H8FNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,5-6H,8H2,(H,9,10,11)
InChIKeyVVSUHKWRMJRINC-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
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
5-Amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91551595
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 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid (CID 91546568) is 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid is NC1C=C(S(=O)(=O)O)C=CC1F.
What is the InChIKey of 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is VVSUHKWRMJRINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,5-6H,8H2,(H,9,10,11).
What are the key properties of 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid?
3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 193.20 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 91546568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).