2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride

C6H5ClFNO5S — CID 174777146

IUPAC2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4FNO5S.ClH/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,(H,11,12,13);1H
InChIKeyJJYJVYLGARZFQY-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.40
Rot. Bonds2

About 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride

2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride (PubChem CID 174777146) has the molecular formula C6H5ClFNO5S and a molecular weight of 257.63 g/mol. Its IUPAC name is 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
PubChem CID174777146
Molecular FormulaC6H5ClFNO5S
Molecular Weight257.63 g/mol
Exact Mass256.96
IUPAC Name2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4FNO5S.ClH/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,(H,11,12,13);1H
InChIKeyJJYJVYLGARZFQY-UHFFFAOYSA-N
XLogP1.40
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
CID 131878573
CID 131878573
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
CID 131852252
CID 131852252
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride (CID 174777146) is 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride is Cl.O=[N+]([O-])c1ccc(F)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride?
The InChIKey is JJYJVYLGARZFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FNO5S.ClH/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,(H,11,12,13);1H.
What are the key properties of 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride?
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride has a molecular weight of 257.63 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174777146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).