(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane

C22H27F3O4S — CID 10551269

IUPAC(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
SMILESC=C1C(C)(C)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27F3O4S/c1-8-28-21(22(23,24)25)20(15-14-18(3,4)5,16(2)19(6,7)29-21)30(26,27)17-12-10-9-11-13-17/h9-13H,2,8H2,1,3-7H3/t20-,21+/m0/s1
InChIKeyUBMFYUHRDADILJ-LEWJYISDSA-N
MW444.52 g/mol
LogP4.91
Rot. Bonds4

About (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane

(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane (PubChem CID 10551269) has the molecular formula C22H27F3O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane.

Molecular Properties

Compound Name(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
PubChem CID10551269
Molecular FormulaC22H27F3O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
SMILESC=C1C(C)(C)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27F3O4S/c1-8-28-21(22(23,24)25)20(15-14-18(3,4)5,16(2)19(6,7)29-21)30(26,27)17-12-10-9-11-13-17/h9-13H,2,8H2,1,3-7H3/t20-,21+/m0/s1
InChIKeyUBMFYUHRDADILJ-LEWJYISDSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 118012906
(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
CID 121430292
1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 126723763
3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 129152283
1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 134252732
4-(Benzenesulfonylmethyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-2-(trifluoromethyl)furan
CID 10503448
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
CID 10528868
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane
CID 10529808
(2-Ethoxy-1,1,1-trifluoro-2-methoxy-6,6-dimethylhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10572591
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)oxolane
CID 10621828
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
CID 10625324
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)oxolane
CID 10647818

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
The IUPAC name of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane (CID 10551269) is (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane.
What is the SMILES notation for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
The canonical SMILES for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane is C=C1C(C)(C)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
The InChIKey is UBMFYUHRDADILJ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27F3O4S/c1-8-28-21(22(23,24)25)20(15-14-18(3,4)5,16(2)19(6,7)29-21)30(26,27)17-12-10-9-11-13-17/h9-13H,2,8H2,1,3-7H3/t20-,21+/m0/s1.
What are the key properties of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane has a molecular weight of 444.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane is sourced from PubChem (CID 10551269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).