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

C13H16F4O4S — CID 174185657

IUPAC5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol
SMILESCOC(CCC(C)O)S(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H16F4O4S/c1-8(18)3-6-12(21-2)22(19,20)11-5-4-9(14)7-10(11)13(15,16)17/h4-5,7-8,12,18H,3,6H2,1-2H3
InChIKeyMRNVYLGFGGYUIO-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.75
Rot. Bonds6

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

5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol (PubChem CID 174185657) has the molecular formula C13H16F4O4S and a molecular weight of 344.33 g/mol. Its IUPAC name is 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol.

Molecular Properties

Compound Name5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol
PubChem CID174185657
Molecular FormulaC13H16F4O4S
Molecular Weight344.33 g/mol
Exact Mass344.07
IUPAC Name5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol
SMILESCOC(CCC(C)O)S(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H16F4O4S/c1-8(18)3-6-12(21-2)22(19,20)11-5-4-9(14)7-10(11)13(15,16)17/h4-5,7-8,12,18H,3,6H2,1-2H3
InChIKeyMRNVYLGFGGYUIO-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
The IUPAC name of 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol (CID 174185657) is 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol.
What is the SMILES notation for 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
The canonical SMILES for 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol is COC(CCC(C)O)S(=O)(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
The InChIKey is MRNVYLGFGGYUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O4S/c1-8(18)3-6-12(21-2)22(19,20)11-5-4-9(14)7-10(11)13(15,16)17/h4-5,7-8,12,18H,3,6H2,1-2H3.
What are the key properties of 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol?
5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol has a molecular weight of 344.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-ol is sourced from PubChem (CID 174185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).