4-amino-3-fluorobenzenesulfinic acid

C6H6FNO2S — CID 57017127

IUPAC4-amino-3-fluorobenzenesulfinic acid
SMILESNc1ccc(S(=O)O)cc1F
InChIInChI=1S/C6H6FNO2S/c7-5-3-4(11(9)10)1-2-6(5)8/h1-3H,8H2,(H,9,10)
InChIKeyBEJIBWUDRLADLE-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.99
Rot. Bonds1

About 4-amino-3-fluorobenzenesulfinic acid

4-amino-3-fluorobenzenesulfinic acid (PubChem CID 57017127) has the molecular formula C6H6FNO2S and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-amino-3-fluorobenzenesulfinic acid.

Molecular Properties

Compound Name4-amino-3-fluorobenzenesulfinic acid
PubChem CID57017127
Molecular FormulaC6H6FNO2S
Molecular Weight175.18 g/mol
Exact Mass175.01
IUPAC Name4-amino-3-fluorobenzenesulfinic acid
SMILESNc1ccc(S(=O)O)cc1F
InChIInChI=1S/C6H6FNO2S/c7-5-3-4(11(9)10)1-2-6(5)8/h1-3H,8H2,(H,9,10)
InChIKeyBEJIBWUDRLADLE-UHFFFAOYSA-N
XLogP0.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorobenzenesulfinic acid?
The IUPAC name of 4-amino-3-fluorobenzenesulfinic acid (CID 57017127) is 4-amino-3-fluorobenzenesulfinic acid.
What is the SMILES notation for 4-amino-3-fluorobenzenesulfinic acid?
The canonical SMILES for 4-amino-3-fluorobenzenesulfinic acid is Nc1ccc(S(=O)O)cc1F.
What is the InChIKey of 4-amino-3-fluorobenzenesulfinic acid?
The InChIKey is BEJIBWUDRLADLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO2S/c7-5-3-4(11(9)10)1-2-6(5)8/h1-3H,8H2,(H,9,10).
What are the key properties of 4-amino-3-fluorobenzenesulfinic acid?
4-amino-3-fluorobenzenesulfinic acid has a molecular weight of 175.18 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorobenzenesulfinic acid is sourced from PubChem (CID 57017127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).