[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C28H31F3O4S2 — CID 87103370

IUPAC[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCCCC(=O)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31F3O4S2/c1-4-5-6-7-8-27(32)23-13-19-26(20-14-23)36(24-15-9-21(2)10-16-24,25-17-11-22(3)12-18-25)35-37(33,34)28(29,30)31/h9-20H,4-8H2,1-3H3
InChIKeyATKRMKOAKXHWFH-UHFFFAOYSA-N
MW552.68 g/mol
LogP8.52
Rot. Bonds11

About [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87103370) has the molecular formula C28H31F3O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87103370
Molecular FormulaC28H31F3O4S2
Molecular Weight552.68 g/mol
Exact Mass552.16
IUPAC Name[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCCCC(=O)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31F3O4S2/c1-4-5-6-7-8-27(32)23-13-19-26(20-14-23)36(24-15-9-21(2)10-16-24,25-17-11-22(3)12-18-25)35-37(33,34)28(29,30)31/h9-20H,4-8H2,1-3H3
InChIKeyATKRMKOAKXHWFH-UHFFFAOYSA-N
XLogP8.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139924156
2,2-difluoro-2-(4-nonanoylphenoxy)acetate
CID 168826236
1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea
CID 21459629
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074

Frequently Asked Questions

What is the IUPAC name of [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 87103370) is [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCCCCCC(=O)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is ATKRMKOAKXHWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O4S2/c1-4-5-6-7-8-27(32)23-13-19-26(20-14-23)36(24-15-9-21(2)10-16-24,25-17-11-22(3)12-18-25)35-37(33,34)28(29,30)31/h9-20H,4-8H2,1-3H3.
What are the key properties of [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 552.68 g/mol, XLogP of 8.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87103370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).