[4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate

C11H14FN2O2S- — CID 174458116

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C11H15FN2O2S/c12-10-1-3-11(4-2-10)14-7-5-13(6-8-14)9-17(15)16/h1-4H,5-9H2,(H,15,16)/p-1
InChIKeyNLPBEWXDMFCQOH-UHFFFAOYSA-M
MW257.31 g/mol
LogP0.78
Rot. Bonds3

About [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate

[4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate (PubChem CID 174458116) has the molecular formula C11H14FN2O2S- and a molecular weight of 257.31 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate
PubChem CID174458116
Molecular FormulaC11H14FN2O2S-
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C11H15FN2O2S/c12-10-1-3-11(4-2-10)14-7-5-13(6-8-14)9-17(15)16/h1-4H,5-9H2,(H,15,16)/p-1
InChIKeyNLPBEWXDMFCQOH-UHFFFAOYSA-M
XLogP0.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate
CID 174710660
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-(2,2-diphenylethyl)-4-(4-fluorophenyl)piperazine
CID 1376189
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 54223521
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
2-(4-fluorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 42266590
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate (CID 174458116) is [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate is O=S([O-])CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate?
The InChIKey is NLPBEWXDMFCQOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15FN2O2S/c12-10-1-3-11(4-2-10)14-7-5-13(6-8-14)9-17(15)16/h1-4H,5-9H2,(H,15,16)/p-1.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate?
[4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate has a molecular weight of 257.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 174458116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).