(2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C17H15F9O4S2 — CID 21114102

IUPAC(2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc2ccccc2c1[S+](C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15OS.C4HF9O3S/c1-14-12-9-8-10-6-4-5-7-11(10)13(12)15(2)3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-9H,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyPIGALLSICULLMF-UHFFFAOYSA-M
MW518.42 g/mol
LogP5.04
Rot. Bonds5

About (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21114102) has the molecular formula C17H15F9O4S2 and a molecular weight of 518.42 g/mol. Its IUPAC name is (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21114102
Molecular FormulaC17H15F9O4S2
Molecular Weight518.42 g/mol
Exact Mass518.03
IUPAC Name(2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc2ccccc2c1[S+](C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15OS.C4HF9O3S/c1-14-12-9-8-10-6-4-5-7-11(10)13(12)15(2)3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-9H,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyPIGALLSICULLMF-UHFFFAOYSA-M
XLogP5.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21114102) is (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc2ccccc2c1[S+](C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PIGALLSICULLMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15OS.C4HF9O3S/c1-14-12-9-8-10-6-4-5-7-11(10)13(12)15(2)3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-9H,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 518.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21114102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).