2-amino-4-fluorobenzenesulfinate

C6H5FNO2S- — CID 174459431

IUPAC2-amino-4-fluorobenzenesulfinate
SMILESNc1cc(F)ccc1S(=O)[O-]
InChIInChI=1S/C6H6FNO2S/c7-4-1-2-6(11(9)10)5(8)3-4/h1-3H,8H2,(H,9,10)/p-1
InChIKeyUVNVNRIEFVVNCI-UHFFFAOYSA-M
MW174.18 g/mol
LogP0.65
Rot. Bonds1

About 2-amino-4-fluorobenzenesulfinate

2-amino-4-fluorobenzenesulfinate (PubChem CID 174459431) has the molecular formula C6H5FNO2S- and a molecular weight of 174.18 g/mol. Its IUPAC name is 2-amino-4-fluorobenzenesulfinate.

Molecular Properties

Compound Name2-amino-4-fluorobenzenesulfinate
PubChem CID174459431
Molecular FormulaC6H5FNO2S-
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name2-amino-4-fluorobenzenesulfinate
SMILESNc1cc(F)ccc1S(=O)[O-]
InChIInChI=1S/C6H6FNO2S/c7-4-1-2-6(11(9)10)5(8)3-4/h1-3H,8H2,(H,9,10)/p-1
InChIKeyUVNVNRIEFVVNCI-UHFFFAOYSA-M
XLogP0.65
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-amino-4-fluorobenzenesulfinate?
The IUPAC name of 2-amino-4-fluorobenzenesulfinate (CID 174459431) is 2-amino-4-fluorobenzenesulfinate.
What is the SMILES notation for 2-amino-4-fluorobenzenesulfinate?
The canonical SMILES for 2-amino-4-fluorobenzenesulfinate is Nc1cc(F)ccc1S(=O)[O-].
What is the InChIKey of 2-amino-4-fluorobenzenesulfinate?
The InChIKey is UVNVNRIEFVVNCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6FNO2S/c7-4-1-2-6(11(9)10)5(8)3-4/h1-3H,8H2,(H,9,10)/p-1.
What are the key properties of 2-amino-4-fluorobenzenesulfinate?
2-amino-4-fluorobenzenesulfinate has a molecular weight of 174.18 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluorobenzenesulfinate is sourced from PubChem (CID 174459431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).