methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate

C15H17F6O2PS — CID 131721915

IUPACmethyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate
SMILESC[SH+]CC(=O)OCCc1ccc2ccccc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H16O2S.F6P/c1-18-11-15(16)17-9-8-12-6-7-13-4-2-3-5-14(13)10-12;1-7(2,3,4,5)6/h2-7,10H,8-9,11H2,1H3;/q;-1/p+1
InChIKeyBJTFPPXOCOMZBW-UHFFFAOYSA-O
MW406.33 g/mol
LogP5.75
Rot. Bonds5

About methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate

methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate (PubChem CID 131721915) has the molecular formula C15H17F6O2PS and a molecular weight of 406.33 g/mol. Its IUPAC name is methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Namemethyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate
PubChem CID131721915
Molecular FormulaC15H17F6O2PS
Molecular Weight406.33 g/mol
Exact Mass406.06
IUPAC Namemethyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate
SMILESC[SH+]CC(=O)OCCc1ccc2ccccc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H16O2S.F6P/c1-18-11-15(16)17-9-8-12-6-7-13-4-2-3-5-14(13)10-12;1-7(2,3,4,5)6/h2-7,10H,8-9,11H2,1H3;/q;-1/p+1
InChIKeyBJTFPPXOCOMZBW-UHFFFAOYSA-O
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.75
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-[2-[(2-methylpropan-2-yl)oxy]ethyl]naphthalene
CID 155935168
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
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2,2-difluoro-4-naphthalen-2-ylbutanoic acid;ethane
CID 144811646
(2S)-2-amino-3-[3-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
CID 69316412
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
N-methyl-3-naphthalen-2-ylpropanamide
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CID 115233197

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate?
The IUPAC name of methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate (CID 131721915) is methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate.
What is the SMILES notation for methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate?
The canonical SMILES for methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate is C[SH+]CC(=O)OCCc1ccc2ccccc2c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate?
The InChIKey is BJTFPPXOCOMZBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16O2S.F6P/c1-18-11-15(16)17-9-8-12-6-7-13-4-2-3-5-14(13)10-12;1-7(2,3,4,5)6/h2-7,10H,8-9,11H2,1H3;/q;-1/p+1.
What are the key properties of methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate?
methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate has a molecular weight of 406.33 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-naphthalen-2-ylethoxy)-2-oxoethyl]sulfanium hexafluorophosphate is sourced from PubChem (CID 131721915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).