(2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid

C11H15FN2O2S — CID 174512099

IUPAC(2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid
SMILESO=S(O)Cc1cccc(N2CCNCC2)c1F
InChIInChI=1S/C11H15FN2O2S/c12-11-9(8-17(15)16)2-1-3-10(11)14-6-4-13-5-7-14/h1-3,13H,4-8H2,(H,15,16)
InChIKeyQXWLIJADPLIDMR-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.96
Rot. Bonds3

About (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid

(2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid (PubChem CID 174512099) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid
PubChem CID174512099
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name(2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid
SMILESO=S(O)Cc1cccc(N2CCNCC2)c1F
InChIInChI=1S/C11H15FN2O2S/c12-11-9(8-17(15)16)2-1-3-10(11)14-6-4-13-5-7-14/h1-3,13H,4-8H2,(H,15,16)
InChIKeyQXWLIJADPLIDMR-UHFFFAOYSA-N
XLogP0.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-piperazin-1-ylphenyl)methanesulfinic acid
CID 174675760
1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
CID 119057105
[3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid
CID 174525933
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483
1-[2-[(2,3-difluorophenoxy)methyl]phenyl]piperazine
CID 45483506
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
(2-piperazin-1-ylphenyl)methanamine;hydrochloride
CID 174363608
2-chloro-6-piperazin-1-ylphenol
CID 131297949
2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
2-(2-piperazin-1-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 35752459
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2,3,4-trifluorophenyl)piperazine;hydrochloride
CID 90330803

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid?
The IUPAC name of (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid (CID 174512099) is (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid.
What is the SMILES notation for (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid?
The canonical SMILES for (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid is O=S(O)Cc1cccc(N2CCNCC2)c1F.
What is the InChIKey of (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid?
The InChIKey is QXWLIJADPLIDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c12-11-9(8-17(15)16)2-1-3-10(11)14-6-4-13-5-7-14/h1-3,13H,4-8H2,(H,15,16).
What are the key properties of (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid?
(2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid has a molecular weight of 258.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid is sourced from PubChem (CID 174512099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).