2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)

C71H79F3N2O10S3 — CID 157237304

IUPAC2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)
SMILESCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H35NO3.2C18H15S.C10H9F3NO4S.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,13)19(16,17)14-6-7-18-9(15)8-4-2-1-3-5-8;8-6-4-2-1-3-5(6)7(9)10/h2-17H2,1H3;2*1-15H;1-5H,6-7H2;1-4,8H,(H,9,10)/q;2*+1;-1;/p-1
InChIKeyAUUCRRXCLOVKHI-UHFFFAOYSA-M
MW1273.61 g/mol
LogP15.87
Rot. Bonds25

About 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)

2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium) (PubChem CID 157237304) has the molecular formula C71H79F3N2O10S3 and a molecular weight of 1273.61 g/mol. Its IUPAC name is 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)
PubChem CID157237304
Molecular FormulaC71H79F3N2O10S3
Molecular Weight1273.61 g/mol
Exact Mass1272.48
IUPAC Name2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)
SMILESCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H35NO3.2C18H15S.C10H9F3NO4S.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,13)19(16,17)14-6-7-18-9(15)8-4-2-1-3-5-8;8-6-4-2-1-3-5(6)7(9)10/h2-17H2,1H3;2*1-15H;1-5H,6-7H2;1-4,8H,(H,9,10)/q;2*+1;-1;/p-1
InChIKeyAUUCRRXCLOVKHI-UHFFFAOYSA-M
XLogP15.87
TPSA173.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.61
LogP ≤ 515.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)
CID 157395979
3-Morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid
CID 157401822
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tetrakis(triphenylsulfanium)
CID 157610400
3-(2,6-Dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
CID 158357951
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
CID 158929413
3-Morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
CID 159112349
Butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)
CID 159114837
2-Carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-morpholin-4-ylethyl dodecanoate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;tris(triphenylsulfanium)
CID 160247692
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid;2-(1-adamantyloxy)-2-oxoacetic acid;2-hydroxybenzoic acid;2-morpholin-4-ylethyl dodecanoate;tris(triphenylsulfanium)
CID 160478967
2-Carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 161051848
3-Morpholin-4-ylpropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
CID 161508873
2-(Adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 167550794

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)?
The IUPAC name of 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium) (CID 157237304) is 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium).
What is the SMILES notation for 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)?
The canonical SMILES for 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium) is CCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)?
The InChIKey is AUUCRRXCLOVKHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H35NO3.2C18H15S.C10H9F3NO4S.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,13)19(16,17)14-6-7-18-9(15)8-4-2-1-3-5-8;8-6-4-2-1-3-5(6)7(9)10/h2-17H2,1H3;2*1-15H;1-5H,6-7H2;1-4,8H,(H,9,10)/q;2*+1;-1;/p-1.
What are the key properties of 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)?
2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium) has a molecular weight of 1273.61 g/mol, XLogP of 15.87, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 157237304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).