3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C18H14F6O7S — CID 167078259

IUPAC3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc2ccc(OCC3CO3)cc2c1
InChIInChI=1S/C18H14F6O7S/c19-17(20,21)16(18(22,23)24,9-32(26,27)28)31-15(25)11-2-1-10-3-4-13(6-12(10)5-11)29-7-14-8-30-14/h1-6,14H,7-9H2,(H,26,27,28)
InChIKeyWRDZUJUEBPCKPD-UHFFFAOYSA-N
MW488.36 g/mol
LogP3.53
Rot. Bonds7

About 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 167078259) has the molecular formula C18H14F6O7S and a molecular weight of 488.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID167078259
Molecular FormulaC18H14F6O7S
Molecular Weight488.36 g/mol
Exact Mass488.04
IUPAC Name3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc2ccc(OCC3CO3)cc2c1
InChIInChI=1S/C18H14F6O7S/c19-17(20,21)16(18(22,23)24,9-32(26,27)28)31-15(25)11-2-1-10-3-4-13(6-12(10)5-11)29-7-14-8-30-14/h1-6,14H,7-9H2,(H,26,27,28)
InChIKeyWRDZUJUEBPCKPD-UHFFFAOYSA-N
XLogP3.53
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 170531077
5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate
CID 164792062
3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167077952
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 167078259) is 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc2ccc(OCC3CO3)cc2c1.
What is the InChIKey of 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is WRDZUJUEBPCKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O7S/c19-17(20,21)16(18(22,23)24,9-32(26,27)28)31-15(25)11-2-1-10-3-4-13(6-12(10)5-11)29-7-14-8-30-14/h1-6,14H,7-9H2,(H,26,27,28).
What are the key properties of 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 488.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 167078259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).