1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene

C12H5F13S — CID 13213429

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C12H5F13S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H
InChIKeyOOARTWBHOTYAKZ-UHFFFAOYSA-N
MW428.21 g/mol
LogP6.47
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene (PubChem CID 13213429) has the molecular formula C12H5F13S and a molecular weight of 428.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene
PubChem CID13213429
Molecular FormulaC12H5F13S
Molecular Weight428.21 g/mol
Exact Mass427.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C12H5F13S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H
InChIKeyOOARTWBHOTYAKZ-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.21
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene (CID 13213429) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccccc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene?
The InChIKey is OOARTWBHOTYAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F13S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene has a molecular weight of 428.21 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanylbenzene is sourced from PubChem (CID 13213429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).