(2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol

C18H19F3O3S — CID 11864701

IUPAC(2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol
SMILESCOc1ccc(CC[C@@H]([C@@H](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/t16-,17+,25+/m0/s1
InChIKeyWTVZSKVJOOZHOZ-RJYGXOMWSA-N
MW372.41 g/mol
LogP3.73
Rot. Bonds7

About (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol

(2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol (PubChem CID 11864701) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol.

Molecular Properties

Compound Name(2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol
PubChem CID11864701
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name(2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol
SMILESCOc1ccc(CC[C@@H]([C@@H](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/t16-,17+,25+/m0/s1
InChIKeyWTVZSKVJOOZHOZ-RJYGXOMWSA-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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Related Compounds

1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(trifluoromethyl)pentan-3-ol
CID 103312524
1-methoxy-4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]benzene
CID 139809698
2-(benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
1-methoxy-4-[2-[1-(4-methoxyphenyl)-4-phenylbutan-2-yl]oxy-4-phenylbutyl]benzene
CID 130301426
5-(4-methoxyphenyl)-3-phenylpentan-1-ol
CID 71490427
7,7,7-trifluoro-1-(4-methoxyphenyl)heptan-3-ol
CID 115828386
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
1-iodo-3-(4-methoxyphenyl)propan-1-ol
CID 146274831

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol?
The IUPAC name of (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol (CID 11864701) is (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol.
What is the SMILES notation for (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol?
The canonical SMILES for (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol is COc1ccc(CC[C@@H]([C@@H](O)C(F)(F)F)[S@](=O)c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol?
The InChIKey is WTVZSKVJOOZHOZ-RJYGXOMWSA-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/t16-,17+,25+/m0/s1.
What are the key properties of (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol?
(2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]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 (2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol is sourced from PubChem (CID 11864701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).