(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane

C25H23F5O4S — CID 10529808

IUPAC(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane
SMILESC=C1C(C)(C)O[C@@](OCC)(C(F)(F)C(F)(F)F)[C@@]1(C#Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23F5O4S/c1-5-33-24(23(26,27)25(28,29)30)22(18(2)21(3,4)34-24,17-16-19-12-8-6-9-13-19)35(31,32)20-14-10-7-11-15-20/h6-15H,2,5H2,1,3-4H3/t22-,24+/m0/s1
InChIKeyOUOUSAGPCUPKRO-LADGPHEKSA-N
MW514.51 g/mol
LogP5.55
Rot. Bonds5

About (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane

(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane (PubChem CID 10529808) has the molecular formula C25H23F5O4S and a molecular weight of 514.51 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane.

Molecular Properties

Compound Name(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane
PubChem CID10529808
Molecular FormulaC25H23F5O4S
Molecular Weight514.51 g/mol
Exact Mass514.12
IUPAC Name(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane
SMILESC=C1C(C)(C)O[C@@](OCC)(C(F)(F)C(F)(F)F)[C@@]1(C#Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23F5O4S/c1-5-33-24(23(26,27)25(28,29)30)22(18(2)21(3,4)34-24,17-16-19-12-8-6-9-13-19)35(31,32)20-14-10-7-11-15-20/h6-15H,2,5H2,1,3-4H3/t22-,24+/m0/s1
InChIKeyOUOUSAGPCUPKRO-LADGPHEKSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
CID 10551269
(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
(2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane
CID 10648834
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane
CID 10650387
(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane
CID 10650674
2-(Benzenesulfonyl)-4-benzyl-3-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-2-(trifluoromethyl)furan
CID 10672243
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
CID 10719663
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-3-hex-1-ynyl-5,5-dimethyl-4-methylidene-2-(trifluoromethyl)oxolane
CID 11797551
3-(Benzenesulfonyl)-2-ethoxy-3-ethynyl-4-methylidene-2-(trifluoromethyl)oxolane
CID 101011736

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane?
The IUPAC name of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane (CID 10529808) is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane.
What is the SMILES notation for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane?
The canonical SMILES for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane is C=C1C(C)(C)O[C@@](OCC)(C(F)(F)C(F)(F)F)[C@@]1(C#Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane?
The InChIKey is OUOUSAGPCUPKRO-LADGPHEKSA-N. The full InChI is InChI=1S/C25H23F5O4S/c1-5-33-24(23(26,27)25(28,29)30)22(18(2)21(3,4)34-24,17-16-19-12-8-6-9-13-19)35(31,32)20-14-10-7-11-15-20/h6-15H,2,5H2,1,3-4H3/t22-,24+/m0/s1.
What are the key properties of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane?
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane has a molecular weight of 514.51 g/mol, XLogP of 5.55, 5 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-5,5-dimethyl-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)oxolane is sourced from PubChem (CID 10529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).