phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C19H10F6O8S2 — CID 20754186

IUPACphenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(OSOOC(F)(F)F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H10F6O8S2/c20-18(21,22)32-33-34-30-15-10-14(17(26)29-11-6-2-1-3-7-11)16(13-9-5-4-8-12(13)15)31-35(27,28)19(23,24)25/h1-10H
InChIKeyVBVAWZPRNYEXJG-UHFFFAOYSA-N
MW544.40 g/mol
LogP5.70
Rot. Bonds8

About phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 20754186) has the molecular formula C19H10F6O8S2 and a molecular weight of 544.40 g/mol. Its IUPAC name is phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID20754186
Molecular FormulaC19H10F6O8S2
Molecular Weight544.40 g/mol
Exact Mass543.97
IUPAC Namephenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(OSOOC(F)(F)F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H10F6O8S2/c20-18(21,22)32-33-34-30-15-10-14(17(26)29-11-6-2-1-3-7-11)16(13-9-5-4-8-12(13)15)31-35(27,28)19(23,24)25/h1-10H
InChIKeyVBVAWZPRNYEXJG-UHFFFAOYSA-N
XLogP5.70
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Naphthalenecarboxylic acid, 1,4-dihydroxy-, phenyl ester
CID 604249
Mollugin methyl ether
CID 10780402
Ethyl 4-acetyloxy-1-methoxy-3-pentylnaphthalene-2-carboxylate
CID 13635821
Methyl 2,2-dimethyl-6-phenylmethoxybenzo[h]chromene-5-carboxylate
CID 10643132
Diphenyl carbomethoxy acetoxy naphthopyran
CID 15332725
Ethyl 4-acetyloxy-1-methoxy-3-phenylnaphthalene-2-carboxylate
CID 13635820
Ethyl 4-acetyloxy-3-ethyl-1-methoxynaphthalene-2-carboxylate
CID 13635822
Ethyl 1-acetyloxy-4-methoxy-3-pentylnaphthalene-2-carboxylate
CID 13635823
Ethyl 1-acetyloxy-3-ethyl-4-methoxynaphthalene-2-carboxylate
CID 13635824
Acetylmollugin
CID 10663875
Methylrubilactone
CID 10755460
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 20754186) is phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is O=C(Oc1ccccc1)c1cc(OSOOC(F)(F)F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is VBVAWZPRNYEXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8S2/c20-18(21,22)32-33-34-30-15-10-14(17(26)29-11-6-2-1-3-7-11)16(13-9-5-4-8-12(13)15)31-35(27,28)19(23,24)25/h1-10H.
What are the key properties of phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 544.40 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 20754186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).