(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane

C28H27F5O4S — CID 10650387

IUPAC(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane
SMILESC=C1C2(CCCCC2)O[C@@](OCC)(C(F)(F)C(F)(F)F)[C@@]1(C#Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27F5O4S/c1-3-36-27(26(29,30)28(31,32)33)25(20-17-22-13-7-4-8-14-22,38(34,35)23-15-9-5-10-16-23)21(2)24(37-27)18-11-6-12-19-24/h4-5,7-10,13-16H,2-3,6,11-12,18-19H2,1H3/t25-,27+/m0/s1
InChIKeyOZVKKQAIKGGTMM-AHKZPQOWSA-N
MW554.58 g/mol
LogP6.47
Rot. Bonds5

About (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane

(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane (PubChem CID 10650387) has the molecular formula C28H27F5O4S and a molecular weight of 554.58 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane
PubChem CID10650387
Molecular FormulaC28H27F5O4S
Molecular Weight554.58 g/mol
Exact Mass554.16
IUPAC Name(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane
SMILESC=C1C2(CCCCC2)O[C@@](OCC)(C(F)(F)C(F)(F)F)[C@@]1(C#Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27F5O4S/c1-3-36-27(26(29,30)28(31,32)33)25(20-17-22-13-7-4-8-14-22,38(34,35)23-15-9-5-10-16-23)21(2)24(37-27)18-11-6-12-19-24/h4-5,7-10,13-16H,2-3,6,11-12,18-19H2,1H3/t25-,27+/m0/s1
InChIKeyOZVKKQAIKGGTMM-AHKZPQOWSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 56.47
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

[[4-[Diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760370
[4-[Diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 175782246
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane?
The IUPAC name of (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) is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane.
What is the SMILES notation for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane?
The canonical SMILES for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane is C=C1C2(CCCCC2)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-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane?
The InChIKey is OZVKKQAIKGGTMM-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H27F5O4S/c1-3-36-27(26(29,30)28(31,32)33)25(20-17-22-13-7-4-8-14-22,38(34,35)23-15-9-5-10-16-23)21(2)24(37-27)18-11-6-12-19-24/h4-5,7-10,13-16H,2-3,6,11-12,18-19H2,1H3/t25-,27+/m0/s1.
What are the key properties of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane?
(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane has a molecular weight of 554.58 g/mol, XLogP of 6.47, 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-4-methylidene-2-(1,1,2,2,2-pentafluoroethyl)-3-(2-phenylethynyl)-1-oxaspiro[4.5]decane is sourced from PubChem (CID 10650387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).