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

C20H20F4O4S — CID 10993728

IUPAC(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(c3ccccc3)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C20H20F4O4S/c1-13-8-10-16(11-9-13)29(26,27)12-17-14(2)28-19(25,15-6-4-3-5-7-15)18(17,21)20(22,23)24/h3-11,14,17,25H,12H2,1-2H3/t14-,17-,18+,19+/m0/s1
InChIKeyATXWERXMJQUPMS-WQANXHIZSA-N
MW432.44 g/mol
LogP3.92
Rot. Bonds4

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

(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol (PubChem CID 10993728) has the molecular formula C20H20F4O4S and a molecular weight of 432.44 g/mol. Its IUPAC name is (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
PubChem CID10993728
Molecular FormulaC20H20F4O4S
Molecular Weight432.44 g/mol
Exact Mass432.10
IUPAC Name(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(c3ccccc3)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C20H20F4O4S/c1-13-8-10-16(11-9-13)29(26,27)12-17-14(2)28-19(25,15-6-4-3-5-7-15)18(17,21)20(22,23)24/h3-11,14,17,25H,12H2,1-2H3/t14-,17-,18+,19+/m0/s1
InChIKeyATXWERXMJQUPMS-WQANXHIZSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
CID 134932226
(2R,3R,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]oxolane
CID 139047866
5,5-Dimethyl-3-(3-fluorophenyl)-2-hydroxy-4-(4-methylsulfonylphenyl)-2,5-dihydrofuran
CID 9863787
3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788479
3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788488
5-ethyl-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788494
3-(3,4-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788509
3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 54478927
alpha-{[(2-hydroxyethyl)sulfonyl]methyl}-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}tetrahydro-3-phenyl-2H-pyran-4-methanol
CID 86601750
1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfonyl)ethanol
CID 87991307
1-[(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfonyl)ethanol
CID 87991325

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
The IUPAC name of (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol (CID 10993728) is (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol.
What is the SMILES notation for (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
The canonical SMILES for (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol is Cc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(c3ccccc3)[C@@]2(F)C(F)(F)F)cc1.
What is the InChIKey of (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
The InChIKey is ATXWERXMJQUPMS-WQANXHIZSA-N. The full InChI is InChI=1S/C20H20F4O4S/c1-13-8-10-16(11-9-13)29(26,27)12-17-14(2)28-19(25,15-6-4-3-5-7-15)18(17,21)20(22,23)24/h3-11,14,17,25H,12H2,1-2H3/t14-,17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol has a molecular weight of 432.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol is sourced from PubChem (CID 10993728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).