1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene

C12H4F14O2S — CID 11005308

IUPAC1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4F14O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H
InChIKeyOYNKCDZLXSAORO-UHFFFAOYSA-N
MW478.20 g/mol
LogP5.30
Rot. Bonds6

About 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene

1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene (PubChem CID 11005308) has the molecular formula C12H4F14O2S and a molecular weight of 478.20 g/mol. Its IUPAC name is 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene
PubChem CID11005308
Molecular FormulaC12H4F14O2S
Molecular Weight478.20 g/mol
Exact Mass477.97
IUPAC Name1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4F14O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H
InChIKeyOYNKCDZLXSAORO-UHFFFAOYSA-N
XLogP5.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.20
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
The IUPAC name of 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene (CID 11005308) is 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
The canonical SMILES for 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene is O=S(=O)(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
The InChIKey is OYNKCDZLXSAORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F14O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H.
What are the key properties of 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene has a molecular weight of 478.20 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene is sourced from PubChem (CID 11005308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).