5-fluoro-2-piperazin-1-ylbenzenesulfonic acid

C10H13FN2O3S — CID 86209670

IUPAC5-fluoro-2-piperazin-1-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(F)ccc1N1CCNCC1
InChIInChI=1S/C10H13FN2O3S/c11-8-1-2-9(10(7-8)17(14,15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2,(H,14,15,16)
InChIKeyXCRMCTQKEAWUCS-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.48
Rot. Bonds2

About 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid

5-fluoro-2-piperazin-1-ylbenzenesulfonic acid (PubChem CID 86209670) has the molecular formula C10H13FN2O3S and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Name5-fluoro-2-piperazin-1-ylbenzenesulfonic acid
PubChem CID86209670
Molecular FormulaC10H13FN2O3S
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Name5-fluoro-2-piperazin-1-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(F)ccc1N1CCNCC1
InChIInChI=1S/C10H13FN2O3S/c11-8-1-2-9(10(7-8)17(14,15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2,(H,14,15,16)
InChIKeyXCRMCTQKEAWUCS-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 173090379
4-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 86209737
2-(1,4-diazepan-1-yl)benzenesulfonic acid
CID 86209666
1-(4-fluoro-2-iodophenyl)piperazine
CID 79766904
1-(2,4-difluorophenyl)piperazine;pyrrolidine
CID 143374840
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
N-(5-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylnaphthalene-1-sulfonamide
CID 10182370
1-(5-fluoro-2-methoxyphenyl)piperazine;hydrochloride
CID 71756588
4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane
CID 133283409
5-amino-N-methyl-2-piperazin-1-ylbenzenesulfonamide
CID 103286986
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid?
The IUPAC name of 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid (CID 86209670) is 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid.
What is the SMILES notation for 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid?
The canonical SMILES for 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid is O=S(=O)(O)c1cc(F)ccc1N1CCNCC1.
What is the InChIKey of 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid?
The InChIKey is XCRMCTQKEAWUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3S/c11-8-1-2-9(10(7-8)17(14,15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2,(H,14,15,16).
What are the key properties of 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid?
5-fluoro-2-piperazin-1-ylbenzenesulfonic acid has a molecular weight of 260.29 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-piperazin-1-ylbenzenesulfonic acid is sourced from PubChem (CID 86209670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).