1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene

C11H7F9O2S — CID 86227880

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZJVFKZCWJMFHNU-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.03
Rot. Bonds5

About 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene

1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene (PubChem CID 86227880) has the molecular formula C11H7F9O2S and a molecular weight of 374.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene
PubChem CID86227880
Molecular FormulaC11H7F9O2S
Molecular Weight374.22 g/mol
Exact Mass374.00
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZJVFKZCWJMFHNU-UHFFFAOYSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.03
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 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene (CID 86227880) is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene is O=S(=O)(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene?
The InChIKey is ZJVFKZCWJMFHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene?
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene has a molecular weight of 374.22 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethylbenzene is sourced from PubChem (CID 86227880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).