[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate

C14H11ClF3NO4S — CID 89350907

IUPAC[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCN(C)C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C14H11ClF3NO4S/c1-19(2)13(20)9-6-7-11(23-24(21,22)14(16,17)18)8-4-3-5-10(15)12(8)9/h3-7H,1-2H3
InChIKeyCGEHGOJLHGTMFX-UHFFFAOYSA-N
MW381.76 g/mol
LogP3.42
Rot. Bonds3

About [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate

[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 89350907) has the molecular formula C14H11ClF3NO4S and a molecular weight of 381.76 g/mol. Its IUPAC name is [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID89350907
Molecular FormulaC14H11ClF3NO4S
Molecular Weight381.76 g/mol
Exact Mass381.00
IUPAC Name[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCN(C)C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C14H11ClF3NO4S/c1-19(2)13(20)9-6-7-11(23-24(21,22)14(16,17)18)8-4-3-5-10(15)12(8)9/h3-7H,1-2H3
InChIKeyCGEHGOJLHGTMFX-UHFFFAOYSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.76
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 89350907) is [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate is CN(C)C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is CGEHGOJLHGTMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO4S/c1-19(2)13(20)9-6-7-11(23-24(21,22)14(16,17)18)8-4-3-5-10(15)12(8)9/h3-7H,1-2H3.
What are the key properties of [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate?
[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 381.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89350907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).