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

C18H26F4O5S2 — CID 58961973

IUPAC1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene
SMILESCCCCCCC(CCCC)CS(=O)(=O)c1c(F)c(F)c(SOOO)c(F)c1F
InChIInChI=1S/C18H26F4O5S2/c1-3-5-7-8-10-12(9-6-4-2)11-29(24,25)18-15(21)13(19)17(28-27-26-23)14(20)16(18)22/h12,23H,3-11H2,1-2H3
InChIKeyPHSSDOKZVAKMHS-UHFFFAOYSA-N
MW462.53 g/mol
LogP6.22
Rot. Bonds14

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

1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene (PubChem CID 58961973) has the molecular formula C18H26F4O5S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene
PubChem CID58961973
Molecular FormulaC18H26F4O5S2
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene
SMILESCCCCCCC(CCCC)CS(=O)(=O)c1c(F)c(F)c(SOOO)c(F)c1F
InChIInChI=1S/C18H26F4O5S2/c1-3-5-7-8-10-12(9-6-4-2)11-29(24,25)18-15(21)13(19)17(28-27-26-23)14(20)16(18)22/h12,23H,3-11H2,1-2H3
InChIKeyPHSSDOKZVAKMHS-UHFFFAOYSA-N
XLogP6.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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
1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59676491
1,2,3,4-tetrafluoro-5-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59414756
2-decyldodecane-1-sulfonic acid
CID 152683852
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
7-(fluoromethyl)tetradecane
CID 155260324
2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid
CID 89153463
6-butylhenicosane
CID 91802566
16-butylhentriacontane
CID 91509035
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene (CID 58961973) is 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene is CCCCCCC(CCCC)CS(=O)(=O)c1c(F)c(F)c(SOOO)c(F)c1F.
What is the InChIKey of 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene?
The InChIKey is PHSSDOKZVAKMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O5S2/c1-3-5-7-8-10-12(9-6-4-2)11-29(24,25)18-15(21)13(19)17(28-27-26-23)14(20)16(18)22/h12,23H,3-11H2,1-2H3.
What are the key properties of 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene?
1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene has a molecular weight of 462.53 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyloctylsulfonyl)-2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 58961973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).