[dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate

C17H25F3O4S2 — CID 14298523

IUPAC[dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCS(CCCC)(CC(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H25F3O4S2/c1-3-5-12-25(13-6-4-2,24-26(22,23)17(18,19)20)14-16(21)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3
InChIKeyAWBRHRCNBBUJHO-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.06
Rot. Bonds11

About [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate

[dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 14298523) has the molecular formula C17H25F3O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID14298523
Molecular FormulaC17H25F3O4S2
Molecular Weight414.51 g/mol
Exact Mass414.11
IUPAC Name[dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCS(CCCC)(CC(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H25F3O4S2/c1-3-5-12-25(13-6-4-2,24-26(22,23)17(18,19)20)14-16(21)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3
InChIKeyAWBRHRCNBBUJHO-UHFFFAOYSA-N
XLogP5.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylsulfonyl)acetophenone
CID 19457
2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
Mls002920051
CID 279561
1-(4-Methylphenyl)-2-(methylsulfonyl)ethanone
CID 957800
Benzoyl(phenyliodonio)(trifluoromethanesulfonyl)methanide
CID 71813730
S-Octyl benzenecarbothioate
CID 65602
(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57391630
(Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
CID 57393372
2-Nonylsulfinylnaphthalene-1,4-dione
CID 71652238
1-[4-[(E)-1-cyclopropylsulfonyl-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 168285488
1-(4-Fluorophenyl)-2-(methylsulfonyl)-1-ethanone
CID 1488246
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1-phenylethan-1-one
CID 71443515

Frequently Asked Questions

What is the IUPAC name of [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate (CID 14298523) is [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate is CCCCS(CCCC)(CC(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is AWBRHRCNBBUJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O4S2/c1-3-5-12-25(13-6-4-2,24-26(22,23)17(18,19)20)14-16(21)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3.
What are the key properties of [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
[dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 414.51 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl(phenacyl)-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 14298523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).