(4-piperazin-1-ylphenyl)methanesulfinic acid

C11H16N2O2S — CID 174675760

IUPAC(4-piperazin-1-ylphenyl)methanesulfinic acid
SMILESO=S(O)Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H16N2O2S/c14-16(15)9-10-1-3-11(4-2-10)13-7-5-12-6-8-13/h1-4,12H,5-9H2,(H,14,15)
InChIKeyBMERREGIYGLBJT-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.82
Rot. Bonds3

About (4-piperazin-1-ylphenyl)methanesulfinic acid

(4-piperazin-1-ylphenyl)methanesulfinic acid (PubChem CID 174675760) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is (4-piperazin-1-ylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-piperazin-1-ylphenyl)methanesulfinic acid
PubChem CID174675760
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name(4-piperazin-1-ylphenyl)methanesulfinic acid
SMILESO=S(O)Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H16N2O2S/c14-16(15)9-10-1-3-11(4-2-10)13-7-5-12-6-8-13/h1-4,12H,5-9H2,(H,14,15)
InChIKeyBMERREGIYGLBJT-UHFFFAOYSA-N
XLogP0.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-piperazin-1-ylphenyl)methyl sulfite
CID 174510900
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891
1-(4-benzylphenyl)piperazine
CID 4738749
1-[4-[(4-iodophenyl)methyl]phenyl]piperazine
CID 4738775
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
4-piperazin-1-ylphenol;dihydrobromide
CID 2723591
1-[4-(3-fluoropropyl)phenyl]piperazine
CID 59470555
1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
CID 19390831
(2-fluoro-3-piperazin-1-ylphenyl)methanesulfinic acid
CID 174512099
N-methyl-N-[(4-piperazin-1-ylphenyl)methyl]propan-1-amine
CID 153390444
1-[4-(2-methoxyethyl)phenyl]piperazine
CID 170986156
benzenesulfinamide;1-(4-propylphenyl)piperazine
CID 70504489

Frequently Asked Questions

What is the IUPAC name of (4-piperazin-1-ylphenyl)methanesulfinic acid?
The IUPAC name of (4-piperazin-1-ylphenyl)methanesulfinic acid (CID 174675760) is (4-piperazin-1-ylphenyl)methanesulfinic acid.
What is the SMILES notation for (4-piperazin-1-ylphenyl)methanesulfinic acid?
The canonical SMILES for (4-piperazin-1-ylphenyl)methanesulfinic acid is O=S(O)Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of (4-piperazin-1-ylphenyl)methanesulfinic acid?
The InChIKey is BMERREGIYGLBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c14-16(15)9-10-1-3-11(4-2-10)13-7-5-12-6-8-13/h1-4,12H,5-9H2,(H,14,15).
What are the key properties of (4-piperazin-1-ylphenyl)methanesulfinic acid?
(4-piperazin-1-ylphenyl)methanesulfinic acid has a molecular weight of 240.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-1-ylphenyl)methanesulfinic acid is sourced from PubChem (CID 174675760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).