1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene

C18H26F4O4S — CID 59676511

IUPAC1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene
SMILESCCCCCCC(CCCC)COc1c(F)c(F)c(F)c(F)c1SOOO
InChIInChI=1S/C18H26F4O4S/c1-3-5-7-8-10-12(9-6-4-2)11-24-17-15(21)13(19)14(20)16(22)18(17)27-26-25-23/h12,23H,3-11H2,1-2H3
InChIKeyHGJHWXRLPASDPQ-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.83
Rot. Bonds14

About 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene

1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene (PubChem CID 59676511) has the molecular formula C18H26F4O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene
PubChem CID59676511
Molecular FormulaC18H26F4O4S
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene
SMILESCCCCCCC(CCCC)COc1c(F)c(F)c(F)c(F)c1SOOO
InChIInChI=1S/C18H26F4O4S/c1-3-5-7-8-10-12(9-6-4-2)11-24-17-15(21)13(19)14(20)16(22)18(17)27-26-25-23/h12,23H,3-11H2,1-2H3
InChIKeyHGJHWXRLPASDPQ-UHFFFAOYSA-N
XLogP6.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene (CID 59676511) is 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene is CCCCCCC(CCCC)COc1c(F)c(F)c(F)c(F)c1SOOO.
What is the InChIKey of 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene?
The InChIKey is HGJHWXRLPASDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O4S/c1-3-5-7-8-10-12(9-6-4-2)11-24-17-15(21)13(19)14(20)16(22)18(17)27-26-25-23/h12,23H,3-11H2,1-2H3.
What are the key properties of 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene?
1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene has a molecular weight of 414.46 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyloctoxy)-2,3,4,5-tetrafluoro-6-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 59676511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).