2-Amino-5-fluorobenzenesulfonic acid

HCID 12904366

Notes Reactions

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Basic information

CAS: 393-42-0
Standard SMILES: Nc1ccc(F)cc1S(=O)(=O)O
InChIKey: JJMHPVAHQQZEKA-UHFFFAOYSA-N
Molecular formula: C6H6FNO3S
Average molar mass: 191.18 g/mol
Monoisotopic mass: 191.00524239

Names & identifiers

Preferred name: 2-Amino-5-fluorobenzenesulfonic acid
IUPAC: 2-amino-5-fluorobenzenesulfonic acid
English name: 5-Fluoroorthanilic acid (SO3H=1)
Molecular formula: C6H6FNO3S
Molecular weight: 191.1801432

Names & synonyms

2-amino-5-fluorobenzenesulfonic acid393-42-0RefChem:255708SCHEMBL2062345DTXSID1012890462-Amino-5-fluoro-benzenesulfonic acid2-Amino-5-fluorobenzene-1-sulfonic acid5-Fluoroorthanilic acid (SO3H=1)

Database identifiers

CAS: 393-42-0
PubChem CID: 12904366
DTXSID: DTXSID101289046

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 88.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 248

Related reactions

3 records

New reaction record

HRID 1041121As reactantuspto-grants-2013_10

HRID 1687426As reactantuspto-grants-2012_04

HRID 2337308As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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