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

C26H41F4O4S- — CID 59676491

IUPAC1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(SOO[O-])c(F)c1F
InChIInChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-32-25-21(27)23(29)26(35-34-33-31)24(30)22(25)28/h20,31H,3-19H2,1-2H3/p-1
InChIKeyTUEBZTUUCHWMOE-UHFFFAOYSA-M
MW525.67 g/mol
LogP8.75
Rot. Bonds22

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

1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene (PubChem CID 59676491) has the molecular formula C26H41F4O4S- and a molecular weight of 525.67 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
PubChem CID59676491
Molecular FormulaC26H41F4O4S-
Molecular Weight525.67 g/mol
Exact Mass525.27
IUPAC Name1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(SOO[O-])c(F)c1F
InChIInChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-32-25-21(27)23(29)26(35-34-33-31)24(30)22(25)28/h20,31H,3-19H2,1-2H3/p-1
InChIKeyTUEBZTUUCHWMOE-UHFFFAOYSA-M
XLogP8.75
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 58.75
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59414756
1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene
CID 58962005
1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene
CID 59414751
2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
CID 133083221
1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene
CID 58961973
1-[2-(dimethoxymethoxy)decoxy]-2,3,4,5,6-pentafluorobenzene
CID 150402814
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
CID 150070141
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole
CID 102281660
19-(methoxymethyl)heptatriacontane
CID 59499210

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene (CID 59676491) is 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene is CCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(SOO[O-])c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene?
The InChIKey is TUEBZTUUCHWMOE-UHFFFAOYSA-M. 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)19-32-25-21(27)23(29)26(35-34-33-31)24(30)22(25)28/h20,31H,3-19H2,1-2H3/p-1.
What are the key properties of 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene?
1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene has a molecular weight of 525.67 g/mol, XLogP of 8.75, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene is sourced from PubChem (CID 59676491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).