1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene

C19H21F3O2S — CID 123203695

IUPAC1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene
SMILESCCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C19H21F3O2S/c1-2-3-4-8-13-25(23,24)18-12-11-16(14-17(18)19(20,21)22)15-9-6-5-7-10-15/h5-7,9-12,14H,2-4,8,13H2,1H3
InChIKeyRLZDZPGZDCLUPD-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.73
Rot. Bonds7

About 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene

1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene (PubChem CID 123203695) has the molecular formula C19H21F3O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene
PubChem CID123203695
Molecular FormulaC19H21F3O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene
SMILESCCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C19H21F3O2S/c1-2-3-4-8-13-25(23,24)18-12-11-16(14-17(18)19(20,21)22)15-9-6-5-7-10-15/h5-7,9-12,14H,2-4,8,13H2,1H3
InChIKeyRLZDZPGZDCLUPD-UHFFFAOYSA-N
XLogP5.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

SC-57666
CID 443373
Mesityl sulfone
CID 345612
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
Di-2,4-xylyl sulfone
CID 78859
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251
5-(4-Fluorophenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 9927912
4-[2-(4-Fluoro-2-methylphenyl)cyclopent-1-en-1-yl]phenyl methyl sulfone
CID 9945403
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-di(trifluoromethyl)-1-cyclopentenyl]benzene
CID 10095369
1-[4,4-Di(fluoromethyl)-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10339727

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene (CID 123203695) is 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene is CCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene?
The InChIKey is RLZDZPGZDCLUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2S/c1-2-3-4-8-13-25(23,24)18-12-11-16(14-17(18)19(20,21)22)15-9-6-5-7-10-15/h5-7,9-12,14H,2-4,8,13H2,1H3.
What are the key properties of 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene?
1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene has a molecular weight of 370.44 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfonyl-4-phenyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 123203695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).