methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene

C44H43F9O12S2 — CID 91172964

IUPACmethyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
SMILESCCCCC(=O)Oc1ccccc1S(=O)(=O)O.COOCc1cccc(Cc2cccc(C(=O)OC)c2)c1.FC(F)(F)c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H18O4.C15H10F6.C11H14O5S.CHF3O3S/c1-19-17(18)16-8-4-6-14(11-16)9-13-5-3-7-15(10-13)12-21-20-2;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-2-3-8-11(12)16-9-6-4-5-7-10(9)17(13,14)15;2-1(3,4)8(5,6)7/h3-8,10-11H,9,12H2,1-2H3;1-8H,9H2;4-7H,2-3,8H2,1H3,(H,13,14,15);(H,5,6,7)
InChIKeyOKRLNTOQFIBAKW-UHFFFAOYSA-N
MW998.93 g/mol
LogP10.88
Rot. Bonds13

About methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene

methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 91172964) has the molecular formula C44H43F9O12S2 and a molecular weight of 998.93 g/mol. Its IUPAC name is methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Namemethyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
PubChem CID91172964
Molecular FormulaC44H43F9O12S2
Molecular Weight998.93 g/mol
Exact Mass998.21
IUPAC Namemethyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
SMILESCCCCC(=O)Oc1ccccc1S(=O)(=O)O.COOCc1cccc(Cc2cccc(C(=O)OC)c2)c1.FC(F)(F)c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H18O4.C15H10F6.C11H14O5S.CHF3O3S/c1-19-17(18)16-8-4-6-14(11-16)9-13-5-3-7-15(10-13)12-21-20-2;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-2-3-8-11(12)16-9-6-4-5-7-10(9)17(13,14)15;2-1(3,4)8(5,6)7/h3-8,10-11H,9,12H2,1-2H3;1-8H,9H2;4-7H,2-3,8H2,1H3,(H,13,14,15);(H,5,6,7)
InChIKeyOKRLNTOQFIBAKW-UHFFFAOYSA-N
XLogP10.88
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.93
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene with MolForge

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Related Compounds

2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
CID 57616576
5-[[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
CID 57903623
5-[4-[4-[2-[4-[4-[2,2-Difluoro-3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-3-oxopropanoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
CID 57954029
[5-[4-[4-(4-Methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
CID 58185869
[5-[3-Methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
CID 58185888
2-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
CID 58214183
2-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
CID 58427647
5-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid
CID 58690093
3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
CID 58750516
5-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-(4-methylphenoxy)benzenesulfonic acid
CID 58750520
5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-methylbenzoyl)phenyl]benzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid
CID 58769556
5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid
CID 58782441

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene (CID 91172964) is methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene is CCCCC(=O)Oc1ccccc1S(=O)(=O)O.COOCc1cccc(Cc2cccc(C(=O)OC)c2)c1.FC(F)(F)c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is OKRLNTOQFIBAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C15H10F6.C11H14O5S.CHF3O3S/c1-19-17(18)16-8-4-6-14(11-16)9-13-5-3-7-15(10-13)12-21-20-2;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-2-3-8-11(12)16-9-6-4-5-7-10(9)17(13,14)15;2-1(3,4)8(5,6)7/h3-8,10-11H,9,12H2,1-2H3;1-8H,9H2;4-7H,2-3,8H2,1H3,(H,13,14,15);(H,5,6,7).
What are the key properties of methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene?
methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 998.93 g/mol, XLogP of 10.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;2-pentanoyloxybenzenesulfonic acid;trifluoromethanesulfonic acid;1-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 91172964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).