[2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate

C30H39F6OPS — CID 139970166

IUPAC[2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate
SMILESCCCCCCCCCCCC(c1ccc2ccccc2c1)c1ccccc1C(=O)C[SH2+].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H38OS.F6P/c1-2-3-4-5-6-7-8-9-10-17-27(28-18-13-14-19-29(28)30(31)23-32)26-21-20-24-15-11-12-16-25(24)22-26;1-7(2,3,4,5)6/h11-16,18-22,27,32H,2-10,17,23H2,1H3;/q;-1/p+1
InChIKeyQILDEQFNTQBHHX-UHFFFAOYSA-O
MW592.67 g/mol
LogP11.47
Rot. Bonds14

About [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate

[2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate (PubChem CID 139970166) has the molecular formula C30H39F6OPS and a molecular weight of 592.67 g/mol. Its IUPAC name is [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Name[2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate
PubChem CID139970166
Molecular FormulaC30H39F6OPS
Molecular Weight592.67 g/mol
Exact Mass592.24
IUPAC Name[2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate
SMILESCCCCCCCCCCCC(c1ccc2ccccc2c1)c1ccccc1C(=O)C[SH2+].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H38OS.F6P/c1-2-3-4-5-6-7-8-9-10-17-27(28-18-13-14-19-29(28)30(31)23-32)26-21-20-24-15-11-12-16-25(24)22-26;1-7(2,3,4,5)6/h11-16,18-22,27,32H,2-10,17,23H2,1H3;/q;-1/p+1
InChIKeyQILDEQFNTQBHHX-UHFFFAOYSA-O
XLogP11.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
4-[1-(2-phosphanylcarbonylphenyl)decyl]benzoyl iodide
CID 170367659
2-octan-3-ylnaphthalene
CID 14029920
2-naphthalen-1-yldodecanoic acid
CID 23333439
1-naphthalen-2-ylnonylhydrazine
CID 105213332
2-(1-phenylnonyl)phenol
CID 67177643
N-methyl-1-naphthalen-2-ylhexan-1-amine
CID 63416228
N-hydroxy-2-naphthalen-2-yloxyundecanamide
CID 14032482
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
N-carbamothioyl-3-naphthalen-2-yldodecanamide
CID 175370376
2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
CID 137441055
(1R)-1-naphthalen-2-ylpentan-1-amine
CID 171201313

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate?
The IUPAC name of [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate (CID 139970166) is [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate.
What is the SMILES notation for [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate?
The canonical SMILES for [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate is CCCCCCCCCCCC(c1ccc2ccccc2c1)c1ccccc1C(=O)C[SH2+].F[P-](F)(F)(F)(F)F.
What is the InChIKey of [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate?
The InChIKey is QILDEQFNTQBHHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38OS.F6P/c1-2-3-4-5-6-7-8-9-10-17-27(28-18-13-14-19-29(28)30(31)23-32)26-21-20-24-15-11-12-16-25(24)22-26;1-7(2,3,4,5)6/h11-16,18-22,27,32H,2-10,17,23H2,1H3;/q;-1/p+1.
What are the key properties of [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate?
[2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate has a molecular weight of 592.67 g/mol, XLogP of 11.47, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-naphthalen-2-yldodecyl)phenyl]-2-oxoethyl]sulfanium hexafluorophosphate is sourced from PubChem (CID 139970166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).