2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone

C12H7ClF8O3S — CID 11546222

IUPAC2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone
SMILESO=C(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C12H7ClF8O3S/c13-11(18,19)9(14,15)10(16,17)12(20,21)25(23,24)6-8(22)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNNMREUKZJDLKLP-UHFFFAOYSA-N
MW418.69 g/mol
LogP3.98
Rot. Bonds7

About 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone

2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone (PubChem CID 11546222) has the molecular formula C12H7ClF8O3S and a molecular weight of 418.69 g/mol. Its IUPAC name is 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone
PubChem CID11546222
Molecular FormulaC12H7ClF8O3S
Molecular Weight418.69 g/mol
Exact Mass417.97
IUPAC Name2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone
SMILESO=C(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C12H7ClF8O3S/c13-11(18,19)9(14,15)10(16,17)12(20,21)25(23,24)6-8(22)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNNMREUKZJDLKLP-UHFFFAOYSA-N
XLogP3.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.69
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene
CID 100922652
2-oxo-2-phenylethanesulfonamide
CID 13398961
2-ethylsulfonyl-1-phenylethanone
CID 19033550
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
sodium 2-oxo-2-phenylethanesulfonate
CID 23684703
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
1-phenyl-2-(triphenyl-λ4-sulfanyl)ethanone
CID 66720884
3-(trifluoromethylsulfonyl)prop-1-en-2-ylbenzene
CID 11747046
2-butan-2-ylsulfonyl-1-phenylethanone
CID 64643739
1-(4-methoxyphenyl)-2-(trifluoromethylsulfonyl)ethanone
CID 10085154
benzoic acid;sulfuryl difluoride
CID 22153377

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone?
The IUPAC name of 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone (CID 11546222) is 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone.
What is the SMILES notation for 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone?
The canonical SMILES for 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone is O=C(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1ccccc1.
What is the InChIKey of 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone?
The InChIKey is NNMREUKZJDLKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF8O3S/c13-11(18,19)9(14,15)10(16,17)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-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone?
2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone has a molecular weight of 418.69 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-1-phenylethanone is sourced from PubChem (CID 11546222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).