4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one

C12H11F5O2S — CID 134880561

IUPAC4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5O2S/c1-8-2-4-10(5-3-8)20(19)7-9(18)6-11(13,14)12(15,16)17/h2-5H,6-7H2,1H3/t20-/m1/s1
InChIKeyFNIUJKMEGINCHQ-HXUWFJFHSA-N
MW314.28 g/mol
LogP3.26
Rot. Bonds5

About 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one

4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one (PubChem CID 134880561) has the molecular formula C12H11F5O2S and a molecular weight of 314.28 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one
PubChem CID134880561
Molecular FormulaC12H11F5O2S
Molecular Weight314.28 g/mol
Exact Mass314.04
IUPAC Name4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5O2S/c1-8-2-4-10(5-3-8)20(19)7-9(18)6-11(13,14)12(15,16)17/h2-5H,6-7H2,1H3/t20-/m1/s1
InChIKeyFNIUJKMEGINCHQ-HXUWFJFHSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 53.26
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 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one?
The IUPAC name of 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one (CID 134880561) is 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one?
The canonical SMILES for 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one is Cc1ccc([S@](=O)CC(=O)CC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one?
The InChIKey is FNIUJKMEGINCHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C12H11F5O2S/c1-8-2-4-10(5-3-8)20(19)7-9(18)6-11(13,14)12(15,16)17/h2-5H,6-7H2,1H3/t20-/m1/s1.
What are the key properties of 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one?
4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one has a molecular weight of 314.28 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one is sourced from PubChem (CID 134880561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).