3-fluoro-2,4-dinitrobenzenesulfonic acid

C6H3FN2O7S — CID 21151034

IUPAC3-fluoro-2,4-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C6H3FN2O7S/c7-5-3(8(10)11)1-2-4(17(14,15)16)6(5)9(12)13/h1-2H,(H,14,15,16)
InChIKeyGZXDQFCBBYDERL-UHFFFAOYSA-N
MW266.16 g/mol
LogP0.89
Rot. Bonds3

About 3-fluoro-2,4-dinitrobenzenesulfonic acid

3-fluoro-2,4-dinitrobenzenesulfonic acid (PubChem CID 21151034) has the molecular formula C6H3FN2O7S and a molecular weight of 266.16 g/mol. Its IUPAC name is 3-fluoro-2,4-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-fluoro-2,4-dinitrobenzenesulfonic acid
PubChem CID21151034
Molecular FormulaC6H3FN2O7S
Molecular Weight266.16 g/mol
Exact Mass265.96
IUPAC Name3-fluoro-2,4-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C6H3FN2O7S/c7-5-3(8(10)11)1-2-4(17(14,15)16)6(5)9(12)13/h1-2H,(H,14,15,16)
InChIKeyGZXDQFCBBYDERL-UHFFFAOYSA-N
XLogP0.89
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

CID 173354294
CID 173354294
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
3-amino-2-methoxy-4-nitrobenzenesulfonic acid
CID 170850512
3,4-dinitrobenzenesulfonic acid
CID 21271067
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
2-(bromomethyl)-1-ethylsulfonyl-3-fluoro-4-nitrobenzene
CID 174795649
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4-dinitrobenzenesulfonic acid?
The IUPAC name of 3-fluoro-2,4-dinitrobenzenesulfonic acid (CID 21151034) is 3-fluoro-2,4-dinitrobenzenesulfonic acid.
What is the SMILES notation for 3-fluoro-2,4-dinitrobenzenesulfonic acid?
The canonical SMILES for 3-fluoro-2,4-dinitrobenzenesulfonic acid is O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1F.
What is the InChIKey of 3-fluoro-2,4-dinitrobenzenesulfonic acid?
The InChIKey is GZXDQFCBBYDERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3FN2O7S/c7-5-3(8(10)11)1-2-4(17(14,15)16)6(5)9(12)13/h1-2H,(H,14,15,16).
What are the key properties of 3-fluoro-2,4-dinitrobenzenesulfonic acid?
3-fluoro-2,4-dinitrobenzenesulfonic acid has a molecular weight of 266.16 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4-dinitrobenzenesulfonic acid is sourced from PubChem (CID 21151034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).