N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

C27H30F5NO6S — CID 58623274

IUPACN-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H30F5NO6S/c28-26(29,27(30,31)32)13-12-19-4-6-20(7-5-19)21-8-10-22(11-9-21)40(35,36)25(14-17-37-18-15-25)24(34)33-39-23-3-1-2-16-38-23/h4-11,23H,1-3,12-18H2,(H,33,34)
InChIKeyKLDFJECIPPWLNE-UHFFFAOYSA-N
MW591.60 g/mol
LogP5.38
Rot. Bonds9

About N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 58623274) has the molecular formula C27H30F5NO6S and a molecular weight of 591.60 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID58623274
Molecular FormulaC27H30F5NO6S
Molecular Weight591.60 g/mol
Exact Mass591.17
IUPAC NameN-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H30F5NO6S/c28-26(29,27(30,31)32)13-12-19-4-6-20(7-5-19)21-8-10-22(11-9-21)40(35,36)25(14-17-37-18-15-25)24(34)33-39-23-3-1-2-16-38-23/h4-11,23H,1-3,12-18H2,(H,33,34)
InChIKeyKLDFJECIPPWLNE-UHFFFAOYSA-N
XLogP5.38
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (CID 58623274) is N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is KLDFJECIPPWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5NO6S/c28-26(29,27(30,31)32)13-12-19-4-6-20(7-5-19)21-8-10-22(11-9-21)40(35,36)25(14-17-37-18-15-25)24(34)33-39-23-3-1-2-16-38-23/h4-11,23H,1-3,12-18H2,(H,33,34).
What are the key properties of N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 591.60 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 58623274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).