butylazanium;4-(trifluoromethyl)benzenesulfinate

C11H16F3NO2S — CID 141401723

IUPACbutylazanium;4-(trifluoromethyl)benzenesulfinate
SMILESCCCC[NH3+].O=S([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H5F3O2S.C4H11N/c8-7(9,10)5-1-3-6(4-2-5)13(11)12;1-2-3-4-5/h1-4H,(H,11,12);2-5H2,1H3
InChIKeyMADZSKJUPDMYOW-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.97
Rot. Bonds3

About butylazanium;4-(trifluoromethyl)benzenesulfinate

butylazanium;4-(trifluoromethyl)benzenesulfinate (PubChem CID 141401723) has the molecular formula C11H16F3NO2S and a molecular weight of 283.31 g/mol. Its IUPAC name is butylazanium;4-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Namebutylazanium;4-(trifluoromethyl)benzenesulfinate
PubChem CID141401723
Molecular FormulaC11H16F3NO2S
Molecular Weight283.31 g/mol
Exact Mass283.09
IUPAC Namebutylazanium;4-(trifluoromethyl)benzenesulfinate
SMILESCCCC[NH3+].O=S([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H5F3O2S.C4H11N/c8-7(9,10)5-1-3-6(4-2-5)13(11)12;1-2-3-4-5/h1-4H,(H,11,12);2-5H2,1H3
InChIKeyMADZSKJUPDMYOW-UHFFFAOYSA-N
XLogP1.97
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylazanium;4-(trifluoromethyl)benzenesulfinate?
The IUPAC name of butylazanium;4-(trifluoromethyl)benzenesulfinate (CID 141401723) is butylazanium;4-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for butylazanium;4-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for butylazanium;4-(trifluoromethyl)benzenesulfinate is CCCC[NH3+].O=S([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of butylazanium;4-(trifluoromethyl)benzenesulfinate?
The InChIKey is MADZSKJUPDMYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O2S.C4H11N/c8-7(9,10)5-1-3-6(4-2-5)13(11)12;1-2-3-4-5/h1-4H,(H,11,12);2-5H2,1H3.
What are the key properties of butylazanium;4-(trifluoromethyl)benzenesulfinate?
butylazanium;4-(trifluoromethyl)benzenesulfinate has a molecular weight of 283.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;4-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 141401723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).