1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate

C18H17F9O7S — CID 20783128

IUPAC1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESO=C(CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCc1ccccc1
InChIInChI=1S/C18H17F9O7S/c19-15(20,16(21,22)17(23,24)18(25,26)27)7-9-32-14(29)12(35-34-33-30)10-13(28)31-8-6-11-4-2-1-3-5-11/h1-5,12,30H,6-10H2
InChIKeyXESFKGNLQYNNCH-UHFFFAOYSA-N
MW548.38 g/mol
LogP5.00
Rot. Bonds14

About 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate

1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 20783128) has the molecular formula C18H17F9O7S and a molecular weight of 548.38 g/mol. Its IUPAC name is 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID20783128
Molecular FormulaC18H17F9O7S
Molecular Weight548.38 g/mol
Exact Mass548.06
IUPAC Name1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESO=C(CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCc1ccccc1
InChIInChI=1S/C18H17F9O7S/c19-15(20,16(21,22)17(23,24)18(25,26)27)7-9-32-14(29)12(35-34-33-30)10-13(28)31-8-6-11-4-2-1-3-5-11/h1-5,12,30H,6-10H2
InChIKeyXESFKGNLQYNNCH-UHFFFAOYSA-N
XLogP5.00
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
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-(trioxidanylsulfanyl)propanoate
CID 20783132
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23600019
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178
sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate (CID 20783128) is 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate is O=C(CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCc1ccccc1.
What is the InChIKey of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is XESFKGNLQYNNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F9O7S/c19-15(20,16(21,22)17(23,24)18(25,26)27)7-9-32-14(29)12(35-34-33-30)10-13(28)31-8-6-11-4-2-1-3-5-11/h1-5,12,30H,6-10H2.
What are the key properties of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate?
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 548.38 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 20783128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).