pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate

C12H18F3NO3S — CID 134206718

IUPACpyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C7H13F3O3S.C5H5N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;1-2-4-6-5-3-1/h1-6H2,(H,11,12,13);1-5H
InChIKeyQGZOACJTMPNPHK-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.55
Rot. Bonds6

About pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate

pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate (PubChem CID 134206718) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate.

Molecular Properties

Compound Namepyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate
PubChem CID134206718
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Namepyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C7H13F3O3S.C5H5N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;1-2-4-6-5-3-1/h1-6H2,(H,11,12,13);1-5H
InChIKeyQGZOACJTMPNPHK-UHFFFAOYSA-N
XLogP2.55
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate?
The IUPAC name of pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate (CID 134206718) is pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate.
What is the SMILES notation for pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate?
The canonical SMILES for pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate is O=S(=O)([O-])CCCCCCC(F)(F)F.c1cc[nH+]cc1.
What is the InChIKey of pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate?
The InChIKey is QGZOACJTMPNPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S.C5H5N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;1-2-4-6-5-3-1/h1-6H2,(H,11,12,13);1-5H.
What are the key properties of pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate?
pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate has a molecular weight of 313.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate is sourced from PubChem (CID 134206718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).