S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate

C23H34F12O7S — CID 90068320

IUPACS-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCO
InChIInChI=1S/C23H34F12O7S/c1-17(37)43-14-10-8-6-4-2-3-5-7-9-12-38-15-18(24,25)40-20(28,29)22(32,33)42-23(34,35)21(30,31)41-19(26,27)16-39-13-11-36/h36H,2-16H2,1H3
InChIKeyYWMAPQWWJNNCRK-UHFFFAOYSA-N
MW682.56 g/mol
LogP7.41
Rot. Bonds26

About S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate

S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate (PubChem CID 90068320) has the molecular formula C23H34F12O7S and a molecular weight of 682.56 g/mol. Its IUPAC name is S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate.

Molecular Properties

Compound NameS-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate
PubChem CID90068320
Molecular FormulaC23H34F12O7S
Molecular Weight682.56 g/mol
Exact Mass682.18
IUPAC NameS-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCO
InChIInChI=1S/C23H34F12O7S/c1-17(37)43-14-10-8-6-4-2-3-5-7-9-12-38-15-18(24,25)40-20(28,29)22(32,33)42-23(34,35)21(30,31)41-19(26,27)16-39-13-11-36/h36H,2-16H2,1H3
InChIKeyYWMAPQWWJNNCRK-UHFFFAOYSA-N
XLogP7.41
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.56
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-(23-Hydroxy-12,15,18,21-tetraoxatricosan-1-yl) ethanethioate
CID 16218281
S-(29-Hydroxy-12,15,18,21,24,27-hexaoxanonacosan-1-yl) ethanethioate
CID 16218300
22-Keto-21-thia-3,6,9-trioxatricosan-1-OL
CID 3522272
1-(4-Fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol
CID 18940168
1-(4-Fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 158817505
1-Dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 161401130
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 89022116
S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate
CID 102406697
S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
CID 162536876
S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
CID 162536880
S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
CID 162536883
S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
CID 162536886

Frequently Asked Questions

What is the IUPAC name of S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate?
The IUPAC name of S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate (CID 90068320) is S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate.
What is the SMILES notation for S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate?
The canonical SMILES for S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate is CC(=O)SCCCCCCCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCO.
What is the InChIKey of S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate?
The InChIKey is YWMAPQWWJNNCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F12O7S/c1-17(37)43-14-10-8-6-4-2-3-5-7-9-12-38-15-18(24,25)40-20(28,29)22(32,33)42-23(34,35)21(30,31)41-19(26,27)16-39-13-11-36/h36H,2-16H2,1H3.
What are the key properties of S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate?
S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate has a molecular weight of 682.56 g/mol, XLogP of 7.41, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate is sourced from PubChem (CID 90068320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).