2-amino-4-fluoro-5-nitrobenzenesulfonic acid

C6H5FN2O5S — CID 22766368

IUPAC2-amino-4-fluoro-5-nitrobenzenesulfonic acid
SMILESNc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C6H5FN2O5S/c7-3-1-4(8)6(15(12,13)14)2-5(3)9(10)11/h1-2H,8H2,(H,12,13,14)
InChIKeyMXNPEDBFQFVPRL-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.56
Rot. Bonds2

About 2-amino-4-fluoro-5-nitrobenzenesulfonic acid

2-amino-4-fluoro-5-nitrobenzenesulfonic acid (PubChem CID 22766368) has the molecular formula C6H5FN2O5S and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-nitrobenzenesulfonic acid
PubChem CID22766368
Molecular FormulaC6H5FN2O5S
Molecular Weight236.18 g/mol
Exact Mass235.99
IUPAC Name2-amino-4-fluoro-5-nitrobenzenesulfonic acid
SMILESNc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C6H5FN2O5S/c7-3-1-4(8)6(15(12,13)14)2-5(3)9(10)11/h1-2H,8H2,(H,12,13,14)
InChIKeyMXNPEDBFQFVPRL-UHFFFAOYSA-N
XLogP0.56
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-fluoro-4-nitroaniline
CID 57488513
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
CID 154163490
2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid
CID 22766335
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
CID 158430373
1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-amino-4-fluoro-5-nitrobenzenesulfonic acid (CID 22766368) is 2-amino-4-fluoro-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-amino-4-fluoro-5-nitrobenzenesulfonic acid is Nc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-fluoro-5-nitrobenzenesulfonic acid?
The InChIKey is MXNPEDBFQFVPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O5S/c7-3-1-4(8)6(15(12,13)14)2-5(3)9(10)11/h1-2H,8H2,(H,12,13,14).
What are the key properties of 2-amino-4-fluoro-5-nitrobenzenesulfonic acid?
2-amino-4-fluoro-5-nitrobenzenesulfonic acid has a molecular weight of 236.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 22766368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).