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

C18H24F4O4S — CID 102094008

IUPAC(2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
SMILESCCC(C)[C@@]1(O)O[C@@H](C)[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@]1(F)C(F)(F)F
InChIInChI=1S/C18H24F4O4S/c1-5-12(3)17(23)16(19,18(20,21)22)15(13(4)26-17)10-27(24,25)14-8-6-11(2)7-9-14/h6-9,12-13,15,23H,5,10H2,1-4H3/t12?,13-,15-,16+,17+/m0/s1
InChIKeyDEIYDXSUSMZXEH-QNBVZIHLSA-N
MW412.45 g/mol
LogP3.81
Rot. Bonds5

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

(2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol (PubChem CID 102094008) has the molecular formula C18H24F4O4S and a molecular weight of 412.45 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
PubChem CID102094008
Molecular FormulaC18H24F4O4S
Molecular Weight412.45 g/mol
Exact Mass412.13
IUPAC Name(2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
SMILESCCC(C)[C@@]1(O)O[C@@H](C)[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@]1(F)C(F)(F)F
InChIInChI=1S/C18H24F4O4S/c1-5-12(3)17(23)16(19,18(20,21)22)15(13(4)26-17)10-27(24,25)14-8-6-11(2)7-9-14/h6-9,12-13,15,23H,5,10H2,1-4H3/t12?,13-,15-,16+,17+/m0/s1
InChIKeyDEIYDXSUSMZXEH-QNBVZIHLSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol
CID 129314242
4-(2,5-Difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol
CID 142260279
5-(2-Phenylethyl)-4-phenylsulfanyl-2-(trifluoromethyl)oxolan-2-ol
CID 9976306
(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
(1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol
CID 11004575
(2R,3R,4S,5S)-2-tert-butyl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 11069667
(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-ethylcyclobutan-1-ol
CID 81414995
3-[4-(2,2-Difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol
CID 81415017

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
The IUPAC name of (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol (CID 102094008) is (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol.
What is the SMILES notation for (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
The canonical SMILES for (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol is CCC(C)[C@@]1(O)O[C@@H](C)[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@]1(F)C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
The InChIKey is DEIYDXSUSMZXEH-QNBVZIHLSA-N. The full InChI is InChI=1S/C18H24F4O4S/c1-5-12(3)17(23)16(19,18(20,21)22)15(13(4)26-17)10-27(24,25)14-8-6-11(2)7-9-14/h6-9,12-13,15,23H,5,10H2,1-4H3/t12?,13-,15-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol?
(2R,3R,4S,5S)-2-butan-2-yl-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, 5 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-butan-2-yl-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol is sourced from PubChem (CID 102094008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).