1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol

C13H16F4O4S — CID 170693991

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol
SMILESCOCCCC(O)CS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H16F4O4S/c1-21-6-2-3-10(18)8-22(19,20)12-5-4-9(14)7-11(12)13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyVTEKGUOOLWHAJP-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.41
Rot. Bonds7

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol

1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol (PubChem CID 170693991) has the molecular formula C13H16F4O4S and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol
PubChem CID170693991
Molecular FormulaC13H16F4O4S
Molecular Weight344.33 g/mol
Exact Mass344.07
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol
SMILESCOCCCC(O)CS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H16F4O4S/c1-21-6-2-3-10(18)8-22(19,20)12-5-4-9(14)7-11(12)13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyVTEKGUOOLWHAJP-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol (CID 170693991) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol is COCCCC(O)CS(=O)(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
The InChIKey is VTEKGUOOLWHAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O4S/c1-21-6-2-3-10(18)8-22(19,20)12-5-4-9(14)7-11(12)13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol has a molecular weight of 344.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol is sourced from PubChem (CID 170693991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).