4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one

C20H15F6NO4S — CID 158286776

IUPAC4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H15F6NO4S/c1-18(29,11-32(30,31)14-6-4-13(21)5-7-14)17(28)10-12-3-8-16(27-2)15(9-12)19(22,23)20(24,25)26/h3-9,29H,10-11H2,1H3
InChIKeyBIBGWVLEVPXGQM-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.37
Rot. Bonds7

About 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one

4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one (PubChem CID 158286776) has the molecular formula C20H15F6NO4S and a molecular weight of 479.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one
PubChem CID158286776
Molecular FormulaC20H15F6NO4S
Molecular Weight479.40 g/mol
Exact Mass479.06
IUPAC Name4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H15F6NO4S/c1-18(29,11-32(30,31)14-6-4-13(21)5-7-14)17(28)10-12-3-8-16(27-2)15(9-12)19(22,23)20(24,25)26/h3-9,29H,10-11H2,1H3
InChIKeyBIBGWVLEVPXGQM-UHFFFAOYSA-N
XLogP4.37
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 158915950
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
CID 161121599
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147503383
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950
(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 159802412
(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 157103259
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133970
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 157307666

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one (CID 158286776) is 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is BIBGWVLEVPXGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO4S/c1-18(29,11-32(30,31)14-6-4-13(21)5-7-14)17(28)10-12-3-8-16(27-2)15(9-12)19(22,23)20(24,25)26/h3-9,29H,10-11H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one?
4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 479.40 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 158286776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).