5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol

C14H19F3O3S — CID 111109450

IUPAC5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol
SMILESCC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)CCCCCO
InChIInChI=1S/C14H19F3O3S/c1-11(21(19,20)10-4-2-3-9-18)12-5-7-13(8-6-12)14(15,16)17/h5-8,11,18H,2-4,9-10H2,1H3
InChIKeyVLGNOJCSTSYVOC-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.34
Rot. Bonds7

About 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol

5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol (PubChem CID 111109450) has the molecular formula C14H19F3O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol.

Molecular Properties

Compound Name5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol
PubChem CID111109450
Molecular FormulaC14H19F3O3S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol
SMILESCC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)CCCCCO
InChIInChI=1S/C14H19F3O3S/c1-11(21(19,20)10-4-2-3-9-18)12-5-7-13(8-6-12)14(15,16)17/h5-8,11,18H,2-4,9-10H2,1H3
InChIKeyVLGNOJCSTSYVOC-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
CID 95322532
N-[1-[4-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide
CID 61383811
N-ethyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanesulfonamide
CID 103716956
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene
CID 95315641
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 87402636
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]butan-1-ol
CID 43207200
3-[1-(4-fluorophenyl)propylsulfonyl]propan-1-ol
CID 111437333

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol?
The IUPAC name of 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol (CID 111109450) is 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol.
What is the SMILES notation for 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol?
The canonical SMILES for 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol is CC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)CCCCCO.
What is the InChIKey of 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol?
The InChIKey is VLGNOJCSTSYVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3S/c1-11(21(19,20)10-4-2-3-9-18)12-5-7-13(8-6-12)14(15,16)17/h5-8,11,18H,2-4,9-10H2,1H3.
What are the key properties of 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol?
5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol has a molecular weight of 324.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol is sourced from PubChem (CID 111109450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).