(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate

C13H9F3O5S — CID 87569086

IUPAC(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(S(=O)(=O)OC(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C13H9F3O5S/c1-20-10-6-7-11(9-5-3-2-4-8(9)10)22(18,19)21-12(17)13(14,15)16/h2-7H,1H3
InChIKeyPRSHTQDBYALTOI-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.64
Rot. Bonds3

About (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate

(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate (PubChem CID 87569086) has the molecular formula C13H9F3O5S and a molecular weight of 334.27 g/mol. Its IUPAC name is (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate
PubChem CID87569086
Molecular FormulaC13H9F3O5S
Molecular Weight334.27 g/mol
Exact Mass334.01
IUPAC Name(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(S(=O)(=O)OC(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C13H9F3O5S/c1-20-10-6-7-11(9-5-3-2-4-8(9)10)22(18,19)21-12(17)13(14,15)16/h2-7H,1H3
InChIKeyPRSHTQDBYALTOI-UHFFFAOYSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate (CID 87569086) is (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate is COc1ccc(S(=O)(=O)OC(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate?
The InChIKey is PRSHTQDBYALTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O5S/c1-20-10-6-7-11(9-5-3-2-4-8(9)10)22(18,19)21-12(17)13(14,15)16/h2-7H,1H3.
What are the key properties of (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate?
(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate has a molecular weight of 334.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87569086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).