1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene

C9H4F6OS — CID 141493522

IUPAC1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene
SMILESFC(F)=C(F)OSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H4F6OS/c10-7(11)8(12)16-17-6-3-1-5(2-4-6)9(13,14)15/h1-4H
InChIKeyBKYXDDRHWWHGAX-UHFFFAOYSA-N
MW274.19 g/mol
LogP4.76
Rot. Bonds3

About 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene

1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene (PubChem CID 141493522) has the molecular formula C9H4F6OS and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene
PubChem CID141493522
Molecular FormulaC9H4F6OS
Molecular Weight274.19 g/mol
Exact Mass273.99
IUPAC Name1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene
SMILESFC(F)=C(F)OSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H4F6OS/c10-7(11)8(12)16-17-6-3-1-5(2-4-6)9(13,14)15/h1-4H
InChIKeyBKYXDDRHWWHGAX-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene (CID 141493522) is 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene is FC(F)=C(F)OSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene?
The InChIKey is BKYXDDRHWWHGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6OS/c10-7(11)8(12)16-17-6-3-1-5(2-4-6)9(13,14)15/h1-4H.
What are the key properties of 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene?
1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene has a molecular weight of 274.19 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 141493522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).