3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide

C33H23F14NO7S — CID 11411848

IUPAC3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccc(S(=O)(=O)NCCCO)cc2-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H23F14NO7S/c34-28(35,30(38,39)32(42,43)44)26(52)15-24(50)19-6-2-17(3-7-19)22-11-10-21(56(54,55)48-12-1-13-49)14-23(22)18-4-8-20(9-5-18)25(51)16-27(53)29(36,37)31(40,41)33(45,46)47/h2-11,14,48-49H,1,12-13,15-16H2
InChIKeyYEGLCONBWKVDSO-UHFFFAOYSA-N
MW843.59 g/mol
LogP7.63
Rot. Bonds17

About 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide

3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide (PubChem CID 11411848) has the molecular formula C33H23F14NO7S and a molecular weight of 843.59 g/mol. Its IUPAC name is 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide
PubChem CID11411848
Molecular FormulaC33H23F14NO7S
Molecular Weight843.59 g/mol
Exact Mass843.10
IUPAC Name3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccc(S(=O)(=O)NCCCO)cc2-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H23F14NO7S/c34-28(35,30(38,39)32(42,43)44)26(52)15-24(50)19-6-2-17(3-7-19)22-11-10-21(56(54,55)48-12-1-13-49)14-23(22)18-4-8-20(9-5-18)25(51)16-27(53)29(36,37)31(40,41)33(45,46)47/h2-11,14,48-49H,1,12-13,15-16H2
InChIKeyYEGLCONBWKVDSO-UHFFFAOYSA-N
XLogP7.63
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.59
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820371
2-N,7-N-bis(3-hydroxypropyl)-9H-fluorene-2,7-disulfonamide
CID 654673
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride
CID 126541878
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
N-(4-hydroxybutyl)-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11509340
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
4-(4-bromo-2-fluorophenyl)-N-(5-hydroxypentyl)benzenesulfonamide
CID 143148426
4-(5-hydroxypentylsulfamoyl)benzamide
CID 107319438
(E)-4-[4-(3-hydroxypropylsulfamoyl)phenyl]-4-oxobut-2-enoic acid
CID 94780188
4-N-(3-hydroxypropyl)-1-N-methylbenzene-1,4-disulfonamide
CID 43501515

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide (CID 11411848) is 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide is O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccc(S(=O)(=O)NCCCO)cc2-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide?
The InChIKey is YEGLCONBWKVDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F14NO7S/c34-28(35,30(38,39)32(42,43)44)26(52)15-24(50)19-6-2-17(3-7-19)22-11-10-21(56(54,55)48-12-1-13-49)14-23(22)18-4-8-20(9-5-18)25(51)16-27(53)29(36,37)31(40,41)33(45,46)47/h2-11,14,48-49H,1,12-13,15-16H2.
What are the key properties of 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide?
3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide has a molecular weight of 843.59 g/mol, XLogP of 7.63, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 11411848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).