2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid

C9H8F10O5S — CID 139484091

IUPAC2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid
SMILESO=C(COCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OO
InChIInChI=1S/C9H8F10O5S/c10-5(23-9(18,19)7(13,14)8(15,16)17)6(11,12)25-2-1-22-3-4(20)24-21/h5,21H,1-3H2
InChIKeyZJHFKZJOMKFQDG-UHFFFAOYSA-N
MW418.21 g/mol
LogP3.45
Rot. Bonds10

About 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid

2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid (PubChem CID 139484091) has the molecular formula C9H8F10O5S and a molecular weight of 418.21 g/mol. Its IUPAC name is 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid.

Molecular Properties

Compound Name2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid
PubChem CID139484091
Molecular FormulaC9H8F10O5S
Molecular Weight418.21 g/mol
Exact Mass417.99
IUPAC Name2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid
SMILESO=C(COCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OO
InChIInChI=1S/C9H8F10O5S/c10-5(23-9(18,19)7(13,14)8(15,16)17)6(11,12)25-2-1-22-3-4(20)24-21/h5,21H,1-3H2
InChIKeyZJHFKZJOMKFQDG-UHFFFAOYSA-N
XLogP3.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid?
The IUPAC name of 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid (CID 139484091) is 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid.
What is the SMILES notation for 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid?
The canonical SMILES for 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid is O=C(COCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OO.
What is the InChIKey of 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid?
The InChIKey is ZJHFKZJOMKFQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F10O5S/c10-5(23-9(18,19)7(13,14)8(15,16)17)6(11,12)25-2-1-22-3-4(20)24-21/h5,21H,1-3H2.
What are the key properties of 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid?
2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid has a molecular weight of 418.21 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid is sourced from PubChem (CID 139484091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).