[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate

C21H20F3NO3S — CID 71527079

IUPAC[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO3S/c1-14-10-12-15(13-11-14)20(21(22,23)24)28-29(26,27)19-9-5-6-16-17(19)7-4-8-18(16)25(2)3/h4-13,20H,1-3H3
InChIKeyPPCIFSHLGVQXGO-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.22
Rot. Bonds5

About [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate

[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 71527079) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID71527079
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO3S/c1-14-10-12-15(13-11-14)20(21(22,23)24)28-29(26,27)19-9-5-6-16-17(19)7-4-8-18(16)25(2)3/h4-13,20H,1-3H3
InChIKeyPPCIFSHLGVQXGO-UHFFFAOYSA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 71527079) is [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate is Cc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1.
What is the InChIKey of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is PPCIFSHLGVQXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-14-10-12-15(13-11-14)20(21(22,23)24)28-29(26,27)19-9-5-6-16-17(19)7-4-8-18(16)25(2)3/h4-13,20H,1-3H3.
What are the key properties of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 423.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 71527079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).