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

C18H25F9O7S — CID 58798318

IUPAC4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)COC(=O)CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F9O7S/c1-3-5-6-11(4-2)10-32-13(28)9-12(35-34-33-30)14(29)31-8-7-15(19,20)16(21,22)17(23,24)18(25,26)27/h11-12,30H,3-10H2,1-2H3
InChIKeyLEYJQBQAQRBYFM-UHFFFAOYSA-N
MW556.44 g/mol
LogP5.98
Rot. Bonds17

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

4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 58798318) has the molecular formula C18H25F9O7S and a molecular weight of 556.44 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID58798318
Molecular FormulaC18H25F9O7S
Molecular Weight556.44 g/mol
Exact Mass556.12
IUPAC Name4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)COC(=O)CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F9O7S/c1-3-5-6-11(4-2)10-32-13(28)9-12(35-34-33-30)14(29)31-8-7-15(19,20)16(21,22)17(23,24)18(25,26)27/h11-12,30H,3-10H2,1-2H3
InChIKeyLEYJQBQAQRBYFM-UHFFFAOYSA-N
XLogP5.98
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.98
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

1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58776850
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178
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 2-(trioxidanylsulfanyl)propanoate
CID 20783132
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783128
1-O-(1,1,1,2,2,3,3,4,4,9,9,10,10,11,11,12,12,12-octadecafluoro-5-methyldodecan-6-yl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58798300
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate (CID 58798318) is 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate is CCCCC(CC)COC(=O)CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is LEYJQBQAQRBYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O7S/c1-3-5-6-11(4-2)10-32-13(28)9-12(35-34-33-30)14(29)31-8-7-15(19,20)16(21,22)17(23,24)18(25,26)27/h11-12,30H,3-10H2,1-2H3.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 556.44 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 58798318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).