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

C11H13F3O3S — CID 59676532

IUPAC1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene
SMILESCCCCc1c(F)c(C)c(SOOO)c(F)c1F
InChIInChI=1S/C11H13F3O3S/c1-3-4-5-7-8(12)6(2)11(18-17-16-15)10(14)9(7)13/h15H,3-5H2,1-2H3
InChIKeyOVXKWDPXKJYFGS-UHFFFAOYSA-N
MW282.28 g/mol
LogP4.18
Rot. Bonds6

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

1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene (PubChem CID 59676532) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene
PubChem CID59676532
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene
SMILESCCCCc1c(F)c(C)c(SOOO)c(F)c1F
InChIInChI=1S/C11H13F3O3S/c1-3-4-5-7-8(12)6(2)11(18-17-16-15)10(14)9(7)13/h15H,3-5H2,1-2H3
InChIKeyOVXKWDPXKJYFGS-UHFFFAOYSA-N
XLogP4.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(4-butyl-2,3,5,6-tetrafluorophenyl)methanamine
CID 19433019
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
1-butyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 14092719
3-butyl-1,2,4,5-tetrafluorobenzene-6-ide;1,2,4,5-tetrafluoro-3-methylbenzene-6-ide;tungsten(2+)
CID 58185849
1-tert-butyl-2-(2-butyloctoxy)-3,4,6-trifluoro-5-(trioxidanylsulfanyl)benzene
CID 59414751
(2,3,5,6-tetrafluoro-4-pentylphenyl)methanamine
CID 19433002
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
CID 87559754
1-butyl-3,4-dimethoxy-2,5,6-trimethylbenzene
CID 118455439
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene (CID 59676532) is 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene is CCCCc1c(F)c(C)c(SOOO)c(F)c1F.
What is the InChIKey of 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene?
The InChIKey is OVXKWDPXKJYFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-3-4-5-7-8(12)6(2)11(18-17-16-15)10(14)9(7)13/h15H,3-5H2,1-2H3.
What are the key properties of 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene?
1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene has a molecular weight of 282.28 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,6-trifluoro-5-methyl-4-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 59676532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).