dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H11F9O3S2 — CID 22625545

IUPACdimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[S+](C)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11S.C4HF9O3S/c1-9(2)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-7H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyMLBXQNFRDRQIOL-UHFFFAOYSA-M
MW438.33 g/mol
LogP3.88
Rot. Bonds4

About dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22625545) has the molecular formula C12H11F9O3S2 and a molecular weight of 438.33 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22625545
Molecular FormulaC12H11F9O3S2
Molecular Weight438.33 g/mol
Exact Mass438.00
IUPAC Namedimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[S+](C)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11S.C4HF9O3S/c1-9(2)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-7H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyMLBXQNFRDRQIOL-UHFFFAOYSA-M
XLogP3.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22625545) is dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C[S+](C)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MLBXQNFRDRQIOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11S.C4HF9O3S/c1-9(2)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-7H,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 438.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22625545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).