[3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene

C10H8F6O3S — CID 58021737

IUPAC[3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene
SMILESOOOSC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O3S/c11-9(12,13)8(10(14,15)16,20-19-18-17)6-7-4-2-1-3-5-7/h1-5,17H,6H2
InChIKeyKZBUDSGYJQZSCS-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.16
Rot. Bonds5

About [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene

[3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene (PubChem CID 58021737) has the molecular formula C10H8F6O3S and a molecular weight of 322.23 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene
PubChem CID58021737
Molecular FormulaC10H8F6O3S
Molecular Weight322.23 g/mol
Exact Mass322.01
IUPAC Name[3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene
SMILESOOOSC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O3S/c11-9(12,13)8(10(14,15)16,20-19-18-17)6-7-4-2-1-3-5-7/h1-5,17H,6H2
InChIKeyKZBUDSGYJQZSCS-UHFFFAOYSA-N
XLogP4.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene?
The IUPAC name of [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene (CID 58021737) is [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene.
What is the SMILES notation for [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene?
The canonical SMILES for [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene is OOOSC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene?
The InChIKey is KZBUDSGYJQZSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O3S/c11-9(12,13)8(10(14,15)16,20-19-18-17)6-7-4-2-1-3-5-7/h1-5,17H,6H2.
What are the key properties of [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene?
[3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene has a molecular weight of 322.23 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene is sourced from PubChem (CID 58021737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).