(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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Related Compounds

[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate
CID 57062251
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate
CID 39658253
4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid
CID 56993701
4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid
CID 18323583
4-methoxy-N-[2-(trifluoromethyl)cyclohexyl]naphthalene-1-sulfonamide
CID 55691636
N-ethyl-2-[(4-methoxynaphthalen-1-yl)sulfonylamino]acetamide
CID 86985962
N,N-dibenzyl-4-methoxynaphthalene-1-sulfonamide
CID 2899093
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
N-(4-chlorophenyl)-4-methoxynaphthalene-1-sulfonamide
CID 51702411

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).