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

C22H27F3O4S — CID 11797551

IUPAC(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
SMILESC=C1C(C)(C)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27F3O4S/c1-6-8-9-13-16-20(30(26,27)18-14-11-10-12-15-18)17(3)19(4,5)29-21(20,28-7-2)22(23,24)25/h10-12,14-15H,3,6-9H2,1-2,4-5H3/t20-,21+/m0/s1
InChIKeyMJYNVCOUCXUVHD-LEWJYISDSA-N
MW444.52 g/mol
LogP5.05
Rot. Bonds6

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

(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane (PubChem CID 11797551) has the molecular formula C22H27F3O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane.

Molecular Properties

Compound Name(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
PubChem CID11797551
Molecular FormulaC22H27F3O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
SMILESC=C1C(C)(C)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27F3O4S/c1-6-8-9-13-16-20(30(26,27)18-14-11-10-12-15-18)17(3)19(4,5)29-21(20,28-7-2)22(23,24)25/h10-12,14-15H,3,6-9H2,1-2,4-5H3/t20-,21+/m0/s1
InChIKeyMJYNVCOUCXUVHD-LEWJYISDSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
(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
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
CID 10551269
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
The IUPAC name of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane (CID 11797551) is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane.
What is the SMILES notation for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
The canonical SMILES for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane is C=C1C(C)(C)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CCCCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
The InChIKey is MJYNVCOUCXUVHD-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27F3O4S/c1-6-8-9-13-16-20(30(26,27)18-14-11-10-12-15-18)17(3)19(4,5)29-21(20,28-7-2)22(23,24)25/h10-12,14-15H,3,6-9H2,1-2,4-5H3/t20-,21+/m0/s1.
What are the key properties of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane?
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane has a molecular weight of 444.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane is sourced from PubChem (CID 11797551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).