2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone

C12H7F9O3S — CID 71443515

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone
SMILESO=C(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H7F9O3S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)6-8(22)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLGUFKWJTKTVTLU-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.71
Rot. Bonds6

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone (PubChem CID 71443515) has the molecular formula C12H7F9O3S and a molecular weight of 402.23 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone
PubChem CID71443515
Molecular FormulaC12H7F9O3S
Molecular Weight402.23 g/mol
Exact Mass402.00
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone
SMILESO=C(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H7F9O3S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)6-8(22)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLGUFKWJTKTVTLU-UHFFFAOYSA-N
XLogP3.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone (CID 71443515) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone is O=C(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone?
The InChIKey is LGUFKWJTKTVTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F9O3S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)6-8(22)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone has a molecular weight of 402.23 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone is sourced from PubChem (CID 71443515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).