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

C26H42F4O4S — CID 59414757

IUPAC1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(F)c(F)c1SOOO
InChIInChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-32-25-23(29)21(27)22(28)24(30)26(25)35-34-33-31/h20,31H,3-19H2,1-2H3
InChIKeyBEVUNMJYMAISIO-UHFFFAOYSA-N
MW526.68 g/mol
LogP9.95
Rot. Bonds22

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

1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene (PubChem CID 59414757) has the molecular formula C26H42F4O4S and a molecular weight of 526.68 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene
PubChem CID59414757
Molecular FormulaC26H42F4O4S
Molecular Weight526.68 g/mol
Exact Mass526.27
IUPAC Name1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(F)c(F)c1SOOO
InChIInChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-32-25-23(29)21(27)22(28)24(30)26(25)35-34-33-31/h20,31H,3-19H2,1-2H3
InChIKeyBEVUNMJYMAISIO-UHFFFAOYSA-N
XLogP9.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 59.95
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-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene (CID 59414757) is 1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene is CCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(F)c(F)c1SOOO.
What is the InChIKey of 1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene?
The InChIKey is BEVUNMJYMAISIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-32-25-23(29)21(27)22(28)24(30)26(25)35-34-33-31/h20,31H,3-19H2,1-2H3.
What are the key properties of 1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene?
1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene has a molecular weight of 526.68 g/mol, XLogP of 9.95, 22 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-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 59414757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).