1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C14H11Cl2F3O7 — CID 162618930

IUPAC1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OC(COO)COO)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C14H11Cl2F3O7/c15-7-1-6-2-9(13(20)25-8(4-23-21)5-24-22)12(14(17,18)19)26-11(6)10(16)3-7/h1-3,8,12,21-22H,4-5H2/t12-/m0/s1
InChIKeyMXIBAMUGUVTFCD-LBPRGKRZSA-N
MW419.14 g/mol
LogP3.59
Rot. Bonds6

About 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 162618930) has the molecular formula C14H11Cl2F3O7 and a molecular weight of 419.14 g/mol. Its IUPAC name is 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID162618930
Molecular FormulaC14H11Cl2F3O7
Molecular Weight419.14 g/mol
Exact Mass417.98
IUPAC Name1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OC(COO)COO)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C14H11Cl2F3O7/c15-7-1-6-2-9(13(20)25-8(4-23-21)5-24-22)12(14(17,18)19)26-11(6)10(16)3-7/h1-3,8,12,21-22H,4-5H2/t12-/m0/s1
InChIKeyMXIBAMUGUVTFCD-LBPRGKRZSA-N
XLogP3.59
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889799
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 20601613
1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182357
1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657652
azetidin-1-yl-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 154261662
(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 144889819
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
CID 144889798
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676
[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
CID 149377247
hydroxy-[3-[hydroxy(oxo)azaniumyl]oxy-2-[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxoazanium
CID 118248665
1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699728

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 162618930) is 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OC(COO)COO)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is MXIBAMUGUVTFCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11Cl2F3O7/c15-7-1-6-2-9(13(20)25-8(4-23-21)5-24-22)12(14(17,18)19)26-11(6)10(16)3-7/h1-3,8,12,21-22H,4-5H2/t12-/m0/s1.
What are the key properties of 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 419.14 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 162618930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).