N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide

C23H34F5NO3S — CID 152544454

IUPACN-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)C(F)(F)F)NCCCCCCCCCC1CCc2ccccc2O1
InChIInChI=1S/C23H34F5NO3S/c24-22(25,23(26,27)28)16-10-18-33(30,31)29-17-9-5-3-1-2-4-6-12-20-15-14-19-11-7-8-13-21(19)32-20/h7-8,11,13,20,29H,1-6,9-10,12,14-18H2
InChIKeyYMEOANOSAAQLLN-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.40
Rot. Bonds15

About N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide

N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide (PubChem CID 152544454) has the molecular formula C23H34F5NO3S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide.

Molecular Properties

Compound NameN-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide
PubChem CID152544454
Molecular FormulaC23H34F5NO3S
Molecular Weight499.59 g/mol
Exact Mass499.22
IUPAC NameN-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)C(F)(F)F)NCCCCCCCCCC1CCc2ccccc2O1
InChIInChI=1S/C23H34F5NO3S/c24-22(25,23(26,27)28)16-10-18-33(30,31)29-17-9-5-3-1-2-4-6-12-20-15-14-19-11-7-8-13-21(19)32-20/h7-8,11,13,20,29H,1-6,9-10,12,14-18H2
InChIKeyYMEOANOSAAQLLN-UHFFFAOYSA-N
XLogP6.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide?
The IUPAC name of N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide (CID 152544454) is N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide.
What is the SMILES notation for N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide?
The canonical SMILES for N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide is O=S(=O)(CCCC(F)(F)C(F)(F)F)NCCCCCCCCCC1CCc2ccccc2O1.
What is the InChIKey of N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide?
The InChIKey is YMEOANOSAAQLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F5NO3S/c24-22(25,23(26,27)28)16-10-18-33(30,31)29-17-9-5-3-1-2-4-6-12-20-15-14-19-11-7-8-13-21(19)32-20/h7-8,11,13,20,29H,1-6,9-10,12,14-18H2.
What are the key properties of N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide?
N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide has a molecular weight of 499.59 g/mol, XLogP of 6.40, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide is sourced from PubChem (CID 152544454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).