4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate

C16H25F5O7S — CID 20783195

IUPAC4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O7S/c1-2-3-4-5-6-7-9-25-13(22)11-12(29-28-27-24)14(23)26-10-8-15(17,18)16(19,20)21/h12,24H,2-11H2,1H3
InChIKeyHSMUBJCDPAJXMF-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.85
Rot. Bonds16

About 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate

4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 20783195) has the molecular formula C16H25F5O7S and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID20783195
Molecular FormulaC16H25F5O7S
Molecular Weight456.43 g/mol
Exact Mass456.12
IUPAC Name4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O7S/c1-2-3-4-5-6-7-9-25-13(22)11-12(29-28-27-24)14(23)26-10-8-15(17,18)16(19,20)21/h12,24H,2-11H2,1H3
InChIKeyHSMUBJCDPAJXMF-UHFFFAOYSA-N
XLogP4.85
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
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
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 21057579
4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
CID 59791310
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
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
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
CID 22892681
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875

Frequently Asked Questions

What is the IUPAC name of 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate (CID 20783195) is 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate is CCCCCCCCOC(=O)CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is HSMUBJCDPAJXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O7S/c1-2-3-4-5-6-7-9-25-13(22)11-12(29-28-27-24)14(23)26-10-8-15(17,18)16(19,20)21/h12,24H,2-11H2,1H3.
What are the key properties of 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate?
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 456.43 g/mol, XLogP of 4.85, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 20783195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).