1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone

C20H29F3O3S — CID 537254

IUPAC1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-16-27(25,26)18-14-12-17(13-15-18)19(24)20(21,22)23/h12-15H,2-11,16H2,1H3
InChIKeyWQOBMOYCYLMGKH-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.13
Rot. Bonds13

About 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone

1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone (PubChem CID 537254) has the molecular formula C20H29F3O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
PubChem CID537254
Molecular FormulaC20H29F3O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-16-27(25,26)18-14-12-17(13-15-18)19(24)20(21,22)23/h12-15H,2-11,16H2,1H3
InChIKeyWQOBMOYCYLMGKH-UHFFFAOYSA-N
XLogP6.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-pentylsulfonylphenol
CID 67000666
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
3-heptylsulfonylbenzoic acid
CID 43322983
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
4-(didodecylcarbamoyl)benzenesulfonyl fluoride
CID 126642663
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone (CID 537254) is 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone is CCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is WQOBMOYCYLMGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-16-27(25,26)18-14-12-17(13-15-18)19(24)20(21,22)23/h12-15H,2-11,16H2,1H3.
What are the key properties of 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone?
1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 406.51 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 537254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).