1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene

C22H35F3O4S — CID 59414751

IUPAC1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene
SMILESCCCCCCC(CCCC)COc1c(F)c(F)c(SOOO)c(F)c1C(C)(C)C
InChIInChI=1S/C22H35F3O4S/c1-6-8-10-11-13-15(12-9-7-2)14-27-20-16(22(3,4)5)17(23)21(30-29-28-26)19(25)18(20)24/h15,26H,6-14H2,1-5H3
InChIKeyIZYLHVSSTSJHPM-UHFFFAOYSA-N
MW452.58 g/mol
LogP7.99
Rot. Bonds14

About 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene

1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene (PubChem CID 59414751) has the molecular formula C22H35F3O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene
PubChem CID59414751
Molecular FormulaC22H35F3O4S
Molecular Weight452.58 g/mol
Exact Mass452.22
IUPAC Name1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene
SMILESCCCCCCC(CCCC)COc1c(F)c(F)c(SOOO)c(F)c1C(C)(C)C
InChIInChI=1S/C22H35F3O4S/c1-6-8-10-11-13-15(12-9-7-2)14-27-20-16(22(3,4)5)17(23)21(30-29-28-26)19(25)18(20)24/h15,26H,6-14H2,1-5H3
InChIKeyIZYLHVSSTSJHPM-UHFFFAOYSA-N
XLogP7.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 57.99
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': '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

1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59676491
1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene
CID 58961973
1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59414756
1-(2-decyltetradecylsulfonyl)-2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylbenzene
CID 58962005
2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
CID 133083221
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
CID 150070141
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid
CID 89153463
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
5-(tert-butylperoxymethyl)undecane
CID 150085123
CID 178056197
CID 178056197
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene (CID 59414751) is 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene is CCCCCCC(CCCC)COc1c(F)c(F)c(SOOO)c(F)c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene?
The InChIKey is IZYLHVSSTSJHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O4S/c1-6-8-10-11-13-15(12-9-7-2)14-27-20-16(22(3,4)5)17(23)21(30-29-28-26)19(25)18(20)24/h15,26H,6-14H2,1-5H3.
What are the key properties of 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene?
1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene has a molecular weight of 452.58 g/mol, XLogP of 7.99, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 59414751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).