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

C22H34F4O4S — CID 59676538

IUPAC1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene
SMILESCCCCCCCCC(CCCCCC)COc1c(F)c(F)c(F)c(F)c1SOOO
InChIInChI=1S/C22H34F4O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-28-21-19(25)17(23)18(24)20(26)22(21)31-30-29-27/h16,27H,3-15H2,1-2H3
InChIKeyXIWNFWMHESOTFW-UHFFFAOYSA-N
MW470.57 g/mol
LogP8.39
Rot. Bonds18

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

1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene (PubChem CID 59676538) has the molecular formula C22H34F4O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene
PubChem CID59676538
Molecular FormulaC22H34F4O4S
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene
SMILESCCCCCCCCC(CCCCCC)COc1c(F)c(F)c(F)c(F)c1SOOO
InChIInChI=1S/C22H34F4O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-28-21-19(25)17(23)18(24)20(26)22(21)31-30-29-27/h16,27H,3-15H2,1-2H3
InChIKeyXIWNFWMHESOTFW-UHFFFAOYSA-N
XLogP8.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 58.39
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 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene (CID 59676538) is 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene is CCCCCCCCC(CCCCCC)COc1c(F)c(F)c(F)c(F)c1SOOO.
What is the InChIKey of 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene?
The InChIKey is XIWNFWMHESOTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F4O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-28-21-19(25)17(23)18(24)20(26)22(21)31-30-29-27/h16,27H,3-15H2,1-2H3.
What are the key properties of 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene?
1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene has a molecular weight of 470.57 g/mol, XLogP of 8.39, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-5-(2-hexyldecoxy)-6-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 59676538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).