3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate

C9H9F9O5S — CID 20783132

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate
SMILESCC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O5S/c1-4(24-23-22-20)5(19)21-3-2-6(10,11)7(12,13)8(14,15)9(16,17)18/h4,20H,2-3H2,1H3
InChIKeyMEBMUFNOLXGSOF-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.85
Rot. Bonds9

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate (PubChem CID 20783132) has the molecular formula C9H9F9O5S and a molecular weight of 400.22 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate
PubChem CID20783132
Molecular FormulaC9H9F9O5S
Molecular Weight400.22 g/mol
Exact Mass400.00
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate
SMILESCC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O5S/c1-4(24-23-22-20)5(19)21-3-2-6(10,11)7(12,13)8(14,15)9(16,17)18/h4,20H,2-3H2,1H3
InChIKeyMEBMUFNOLXGSOF-UHFFFAOYSA-N
XLogP3.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783128
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 88503706

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate (CID 20783132) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate is CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate?
The InChIKey is MEBMUFNOLXGSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O5S/c1-4(24-23-22-20)5(19)21-3-2-6(10,11)7(12,13)8(14,15)9(16,17)18/h4,20H,2-3H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate has a molecular weight of 400.22 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 20783132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).