dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium

C14H12F3O2S+ — CID 87203192

IUPACdimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium
SMILESC[S+](C)c1ccc(OC(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C14H12F3O2S/c1-20(2)12-8-7-11(19-13(18)14(15,16)17)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1
InChIKeyKZYSMZLOVXGYGE-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.54
Rot. Bonds2

About dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium

dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium (PubChem CID 87203192) has the molecular formula C14H12F3O2S+ and a molecular weight of 301.31 g/mol. Its IUPAC name is dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium.

Molecular Properties

Compound Namedimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium
PubChem CID87203192
Molecular FormulaC14H12F3O2S+
Molecular Weight301.31 g/mol
Exact Mass301.05
IUPAC Namedimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium
SMILESC[S+](C)c1ccc(OC(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C14H12F3O2S/c1-20(2)12-8-7-11(19-13(18)14(15,16)17)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1
InChIKeyKZYSMZLOVXGYGE-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium?
The IUPAC name of dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium (CID 87203192) is dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium.
What is the SMILES notation for dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium?
The canonical SMILES for dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium is C[S+](C)c1ccc(OC(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium?
The InChIKey is KZYSMZLOVXGYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3O2S/c1-20(2)12-8-7-11(19-13(18)14(15,16)17)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1.
What are the key properties of dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium?
dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium has a molecular weight of 301.31 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium is sourced from PubChem (CID 87203192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).