3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H8F9NO3S — CID 141446622

IUPAC3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc[nH+]c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7N.C4HF9O3S/c1-6-3-2-4-7-5-6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-5H,1H3;(H,14,15,16)
InChIKeyHSHPPCBSHRXRIV-UHFFFAOYSA-N
MW393.23 g/mol
LogP2.77
Rot. Bonds3

About 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141446622) has the molecular formula C10H8F9NO3S and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141446622
Molecular FormulaC10H8F9NO3S
Molecular Weight393.23 g/mol
Exact Mass393.01
IUPAC Name3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc[nH+]c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7N.C4HF9O3S/c1-6-3-2-4-7-5-6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-5H,1H3;(H,14,15,16)
InChIKeyHSHPPCBSHRXRIV-UHFFFAOYSA-N
XLogP2.77
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23504195
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pyrimidin-1-ium
CID 129073001
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22339024
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447

Frequently Asked Questions

What is the IUPAC name of 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141446622) is 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1ccc[nH+]c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is HSHPPCBSHRXRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4HF9O3S/c1-6-3-2-4-7-5-6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-5H,1H3;(H,14,15,16).
What are the key properties of 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 393.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141446622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).