N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

C22H22F5NO5S — CID 10006421

IUPACN-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H22F5NO5S/c23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)34(31,32)20(19(29)28-30)11-13-33-14-12-20/h1-8,30H,9-14H2,(H,28,29)
InChIKeyGKZSTYUGPBQYSJ-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.31
Rot. Bonds7

About N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 10006421) has the molecular formula C22H22F5NO5S and a molecular weight of 507.48 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID10006421
Molecular FormulaC22H22F5NO5S
Molecular Weight507.48 g/mol
Exact Mass507.11
IUPAC NameN-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H22F5NO5S/c23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)34(31,32)20(19(29)28-30)11-13-33-14-12-20/h1-8,30H,9-14H2,(H,28,29)
InChIKeyGKZSTYUGPBQYSJ-UHFFFAOYSA-N
XLogP4.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (CID 10006421) is N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is GKZSTYUGPBQYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5NO5S/c23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)34(31,32)20(19(29)28-30)11-13-33-14-12-20/h1-8,30H,9-14H2,(H,28,29).
What are the key properties of N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 507.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 10006421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).