[1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate

C24H27F3N2O3S3 — CID 90441282

IUPAC[1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)CCSSc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N2O3S3/c1-28(2)15-16-33-34-18-13-11-17(12-14-18)23(24(25,26)27)32-35(30,31)22-10-6-7-19-20(22)8-5-9-21(19)29(3)4/h5-14,23H,15-16H2,1-4H3
InChIKeyYMFCOWDKWSLOAY-UHFFFAOYSA-N
MW544.69 g/mol
LogP6.22
Rot. Bonds10

About [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate

[1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 90441282) has the molecular formula C24H27F3N2O3S3 and a molecular weight of 544.69 g/mol. Its IUPAC name is [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID90441282
Molecular FormulaC24H27F3N2O3S3
Molecular Weight544.69 g/mol
Exact Mass544.11
IUPAC Name[1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)CCSSc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N2O3S3/c1-28(2)15-16-33-34-18-13-11-17(12-14-18)23(24(25,26)27)32-35(30,31)22-10-6-7-19-20(22)8-5-9-21(19)29(3)4/h5-14,23H,15-16H2,1-4H3
InChIKeyYMFCOWDKWSLOAY-UHFFFAOYSA-N
XLogP6.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 90441282) is [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)CCSSc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1.
What is the InChIKey of [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is YMFCOWDKWSLOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3S3/c1-28(2)15-16-33-34-18-13-11-17(12-14-18)23(24(25,26)27)32-35(30,31)22-10-6-7-19-20(22)8-5-9-21(19)29(3)4/h5-14,23H,15-16H2,1-4H3.
What are the key properties of [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 544.69 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 90441282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).