methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate

C26H18F6O8S2 — CID 21076302

IUPACmethyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4ccccc34)c(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C26H18F6O8S2/c1-38-22(33)13-7-15-6-10-19-17(14-15)9-12-21(40-42(36,37)26(30,31)32)24(19)23-18-5-3-2-4-16(18)8-11-20(23)39-41(34,35)25(27,28)29/h2-6,8-12,14H,7,13H2,1H3
InChIKeyHMMDBHUSVLOYEV-UHFFFAOYSA-N
MW636.54 g/mol
LogP6.22
Rot. Bonds8

About methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate

methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate (PubChem CID 21076302) has the molecular formula C26H18F6O8S2 and a molecular weight of 636.54 g/mol. Its IUPAC name is methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate
PubChem CID21076302
Molecular FormulaC26H18F6O8S2
Molecular Weight636.54 g/mol
Exact Mass636.03
IUPAC Namemethyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4ccccc34)c(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C26H18F6O8S2/c1-38-22(33)13-7-15-6-10-19-17(14-15)9-12-21(40-42(36,37)26(30,31)32)24(19)23-18-5-3-2-4-16(18)8-11-20(23)39-41(34,35)25(27,28)29/h2-6,8-12,14H,7,13H2,1H3
InChIKeyHMMDBHUSVLOYEV-UHFFFAOYSA-N
XLogP6.22
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate?
The IUPAC name of methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate (CID 21076302) is methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate is COC(=O)CCc1ccc2c(-c3c(OS(=O)(=O)C(F)(F)F)ccc4ccccc34)c(OS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate?
The InChIKey is HMMDBHUSVLOYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O8S2/c1-38-22(33)13-7-15-6-10-19-17(14-15)9-12-21(40-42(36,37)26(30,31)32)24(19)23-18-5-3-2-4-16(18)8-11-20(23)39-41(34,35)25(27,28)29/h2-6,8-12,14H,7,13H2,1H3.
What are the key properties of methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate?
methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate has a molecular weight of 636.54 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate is sourced from PubChem (CID 21076302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).