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

C29H38F4O4S — CID 102094012

IUPAC(2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
SMILESCCCCCCCCCC[C@@H]1O[C@](O)(c2ccccc2)[C@@](F)(C(F)(F)F)[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H38F4O4S/c1-3-4-5-6-7-8-9-13-16-26-25(21-38(35,36)24-19-17-22(2)18-20-24)27(30,29(31,32)33)28(34,37-26)23-14-11-10-12-15-23/h10-12,14-15,17-20,25-26,34H,3-9,13,16,21H2,1-2H3/t25-,26-,27+,28+/m0/s1
InChIKeyXBWRGKZJLVEPAI-YVHASNINSA-N
MW558.68 g/mol
LogP7.43
Rot. Bonds13

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

(2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol (PubChem CID 102094012) has the molecular formula C29H38F4O4S and a molecular weight of 558.68 g/mol. Its IUPAC name is (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
PubChem CID102094012
Molecular FormulaC29H38F4O4S
Molecular Weight558.68 g/mol
Exact Mass558.24
IUPAC Name(2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol
SMILESCCCCCCCCCC[C@@H]1O[C@](O)(c2ccccc2)[C@@](F)(C(F)(F)F)[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H38F4O4S/c1-3-4-5-6-7-8-9-13-16-26-25(21-38(35,36)24-19-17-22(2)18-20-24)27(30,29(31,32)33)28(34,37-26)23-14-11-10-12-15-23/h10-12,14-15,17-20,25-26,34H,3-9,13,16,21H2,1-2H3/t25-,26-,27+,28+/m0/s1
InChIKeyXBWRGKZJLVEPAI-YVHASNINSA-N
XLogP7.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]oxolane
CID 139047866
3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788479
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
3-(3,4-Difluorophenyl)-5-methylidene-2-(4-methylsulfonylphenyl)oxolane
CID 89342878
2-[4-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane
CID 89393947
[3-(Benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol
CID 118220906
[3-(Benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol
CID 118220973
2-[4-[4-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
CID 118432413
3-(Benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol
CID 122679519
2-[4-[4-Methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
CID 123705457
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol
CID 139706499

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
The IUPAC name of (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol (CID 102094012) is (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol.
What is the SMILES notation for (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
The canonical SMILES for (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol is CCCCCCCCCC[C@@H]1O[C@](O)(c2ccccc2)[C@@](F)(C(F)(F)F)[C@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
The InChIKey is XBWRGKZJLVEPAI-YVHASNINSA-N. The full InChI is InChI=1S/C29H38F4O4S/c1-3-4-5-6-7-8-9-13-16-26-25(21-38(35,36)24-19-17-22(2)18-20-24)27(30,29(31,32)33)28(34,37-26)23-14-11-10-12-15-23/h10-12,14-15,17-20,25-26,34H,3-9,13,16,21H2,1-2H3/t25-,26-,27+,28+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol?
(2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol has a molecular weight of 558.68 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-5-decyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-(trifluoromethyl)oxolan-2-ol is sourced from PubChem (CID 102094012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).