(2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol

C18H24F4O4S — CID 11069667

IUPAC(2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(C(C)(C)C)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F4O4S/c1-11-6-8-13(9-7-11)27(24,25)10-14-12(2)26-17(23,15(3,4)5)16(14,19)18(20,21)22/h6-9,12,14,23H,10H2,1-5H3/t12-,14-,16+,17+/m0/s1
InChIKeyITKJLLGDYFGILU-GUDXXQAFSA-N
MW412.45 g/mol
LogP3.81
Rot. Bonds3

About (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol

(2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol (PubChem CID 11069667) has the molecular formula C18H24F4O4S and a molecular weight of 412.45 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
PubChem CID11069667
Molecular FormulaC18H24F4O4S
Molecular Weight412.45 g/mol
Exact Mass412.13
IUPAC Name(2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(C(C)(C)C)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F4O4S/c1-11-6-8-13(9-7-11)27(24,25)10-14-12(2)26-17(23,15(3,4)5)16(14,19)18(20,21)22/h6-9,12,14,23H,10H2,1-5H3/t12-,14-,16+,17+/m0/s1
InChIKeyITKJLLGDYFGILU-GUDXXQAFSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate
CID 10906041
(2S,3S,4R,5S)-4-fluoro-6,6-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)heptane-2,5-diol
CID 10960640
(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
CID 10993728
(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 12183693
(2R,3R,4S,5S)-3-fluoro-2,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 15327234
(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 15327235
3-[4-(2,2-Difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol
CID 81415017
3-[4-(2,2-Difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol
CID 81416213
2,2-Dimethyl-3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]cyclobutan-1-ol
CID 81416560
(2R,3R,4S,5S)-2-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 102094007
(2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 102094008
(2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
CID 102094012

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
The IUPAC name of (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol (CID 11069667) is (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol.
What is the SMILES notation for (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
The canonical SMILES for (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol is Cc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(C(C)(C)C)[C@@]2(F)C(F)(F)F)cc1.
What is the InChIKey of (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
The InChIKey is ITKJLLGDYFGILU-GUDXXQAFSA-N. The full InChI is InChI=1S/C18H24F4O4S/c1-11-6-8-13(9-7-11)27(24,25)10-14-12(2)26-17(23,15(3,4)5)16(14,19)18(20,21)22/h6-9,12,14,23H,10H2,1-5H3/t12-,14-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
(2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol has a molecular weight of 412.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol is sourced from PubChem (CID 11069667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).