3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol

C18H19F3O3S — CID 3000055

IUPAC3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
SMILESCOc1ccc(CCC(C(O)C(F)(F)F)S(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19F3O3S/c1-24-14-10-7-13(8-11-14)9-12-16(17(22)18(19,20)21)25(23)15-5-3-2-4-6-15/h2-8,10-11,16-17,22H,9,12H2,1H3
InChIKeyWTVZSKVJOOZHOZ-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.73
Rot. Bonds7

About 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol

3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol (PubChem CID 3000055) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol.

Molecular Properties

Compound Name3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
PubChem CID3000055
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
SMILESCOc1ccc(CCC(C(O)C(F)(F)F)S(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19F3O3S/c1-24-14-10-7-13(8-11-14)9-12-16(17(22)18(19,20)21)25(23)15-5-3-2-4-6-15/h2-8,10-11,16-17,22H,9,12H2,1H3
InChIKeyWTVZSKVJOOZHOZ-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol?
The IUPAC name of 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol (CID 3000055) is 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol.
What is the SMILES notation for 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol?
The canonical SMILES for 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol is COc1ccc(CCC(C(O)C(F)(F)F)S(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol?
The InChIKey is WTVZSKVJOOZHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S/c1-24-14-10-7-13(8-11-14)9-12-16(17(22)18(19,20)21)25(23)15-5-3-2-4-6-15/h2-8,10-11,16-17,22H,9,12H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol?
3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol has a molecular weight of 372.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol is sourced from PubChem (CID 3000055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).