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

C44H46F6O12S2 — CID 91382008

IUPAC2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)O.COOCc1cccc(Cc2cccc(C(=O)OC)c2)c1.Cc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H18O4.C15H13F3.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;1-11-2-4-12(5-3-11)10-13-6-8-14(9-7-13)15(16,17)18;1-2-3-8-16-11(12)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;2-9H,10H2,1H3;4-7H,2-3,8H2,1H3,(H,13,14,15);(H,5,6,7)
InChIKeyUDNDWJAZQKDPSY-UHFFFAOYSA-N
MW944.96 g/mol
LogP10.03
Rot. Bonds13

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

2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid (PubChem CID 91382008) has the molecular formula C44H46F6O12S2 and a molecular weight of 944.96 g/mol. Its IUPAC name is 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid
PubChem CID91382008
Molecular FormulaC44H46F6O12S2
Molecular Weight944.96 g/mol
Exact Mass944.23
IUPAC Name2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)O.COOCc1cccc(Cc2cccc(C(=O)OC)c2)c1.Cc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H18O4.C15H13F3.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;1-11-2-4-12(5-3-11)10-13-6-8-14(9-7-13)15(16,17)18;1-2-3-8-16-11(12)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;2-9H,10H2,1H3;4-7H,2-3,8H2,1H3,(H,13,14,15);(H,5,6,7)
InChIKeyUDNDWJAZQKDPSY-UHFFFAOYSA-N
XLogP10.03
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.96
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011
2-[2-Sulfo-5-(trifluoromethyl)benzoyl]oxycarbonyl-4-(trifluoromethyl)benzenesulfonic acid
CID 87128634
2-[2-Sulfo-3-(trifluoromethyl)benzoyl]oxycarbonyl-6-(trifluoromethyl)benzenesulfonic acid
CID 87128794
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate
CID 87181620
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 87272296
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate
CID 87275028
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
CID 87386204
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386205
1,1-Difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386432
1,1-Difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386658
Benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
CID 87386673

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid?
The IUPAC name of 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid (CID 91382008) is 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid?
The canonical SMILES for 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid is CCCCOC(=O)c1ccccc1S(=O)(=O)O.COOCc1cccc(Cc2cccc(C(=O)OC)c2)c1.Cc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid?
The InChIKey is UDNDWJAZQKDPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C15H13F3.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;1-11-2-4-12(5-3-11)10-13-6-8-14(9-7-13)15(16,17)18;1-2-3-8-16-11(12)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;2-9H,10H2,1H3;4-7H,2-3,8H2,1H3,(H,13,14,15);(H,5,6,7).
What are the key properties of 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid?
2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid has a molecular weight of 944.96 g/mol, XLogP of 10.03, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylbenzenesulfonic acid;methyl 3-[[3-(methylperoxymethyl)phenyl]methyl]benzoate;1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 91382008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).