naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

C17H21F3O3S2 — CID 18350241

IUPACnaphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCC(C)[S+](c1cccc2ccccc12)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H21S.CHF3O3S/c1-12(2)17(13(3)4)16-11-7-9-14-8-5-6-10-15(14)16;2-1(3,4)8(5,6)7/h5-13H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKCAQAYROPIGHBB-UHFFFAOYSA-M
MW394.48 g/mol
LogP4.69
Rot. Bonds3

About naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 18350241) has the molecular formula C17H21F3O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
PubChem CID18350241
Molecular FormulaC17H21F3O3S2
Molecular Weight394.48 g/mol
Exact Mass394.09
IUPAC Namenaphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCC(C)[S+](c1cccc2ccccc12)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H21S.CHF3O3S/c1-12(2)17(13(3)4)16-11-7-9-14-8-5-6-10-15(14)16;2-1(3,4)8(5,6)7/h5-13H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKCAQAYROPIGHBB-UHFFFAOYSA-M
XLogP4.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.69
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (CID 18350241) is naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is CC(C)[S+](c1cccc2ccccc12)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is KCAQAYROPIGHBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21S.CHF3O3S/c1-12(2)17(13(3)4)16-11-7-9-14-8-5-6-10-15(14)16;2-1(3,4)8(5,6)7/h5-13H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 394.48 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18350241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).