[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)

C107H132F13N8O23S9+ — CID 161250284

IUPAC[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)
SMILESCOC(=O)C1(N(C)C(=O)OC(C)(C)C)CCCC1.COCCCN(CCOCCO)CCOCCO.Cc1ccc(C)c(C)c1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C13H23NO4.C12H27NO5.C10H13F5N3O8S3.C9H12F8N3O6S3.C9H12/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)18-11(16)14(4)13(10(15)17-5)8-6-7-9-13;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h3*1-15H;6-9H2,1-5H3;14-15H,2-12H2,1H3;7H,1-6H2;1-6H2;4-6H,1-3H3/q3*+1;;;2*-1;
InChIKeyVBEFYHOCVQSBJF-UHFFFAOYSA-N
MW2433.84 g/mol
LogP18.98
Rot. Bonds38

About [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)

[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium) (PubChem CID 161250284) has the molecular formula C107H132F13N8O23S9+ and a molecular weight of 2433.84 g/mol. Its IUPAC name is [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium).

Molecular Properties

Compound Name[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)
PubChem CID161250284
Molecular FormulaC107H132F13N8O23S9+
Molecular Weight2433.84 g/mol
Exact Mass2431.67
IUPAC Name[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)
SMILESCOC(=O)C1(N(C)C(=O)OC(C)(C)C)CCCC1.COCCCN(CCOCCO)CCOCCO.Cc1ccc(C)c(C)c1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C13H23NO4.C12H27NO5.C10H13F5N3O8S3.C9H12F8N3O6S3.C9H12/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)18-11(16)14(4)13(10(15)17-5)8-6-7-9-13;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h3*1-15H;6-9H2,1-5H3;14-15H,2-12H2,1H3;7H,1-6H2;1-6H2;4-6H,1-3H3/q3*+1;;;2*-1;
InChIKeyVBEFYHOCVQSBJF-UHFFFAOYSA-N
XLogP18.98
TPSA399.53 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002433.84
LogP ≤ 518.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)?
The IUPAC name of [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium) (CID 161250284) is [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium).
What is the SMILES notation for [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)?
The canonical SMILES for [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium) is COC(=O)C1(N(C)C(=O)OC(C)(C)C)CCCC1.COCCCN(CCOCCO)CCOCCO.Cc1ccc(C)c(C)c1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)?
The InChIKey is VBEFYHOCVQSBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15S.C13H23NO4.C12H27NO5.C10H13F5N3O8S3.C9H12F8N3O6S3.C9H12/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)18-11(16)14(4)13(10(15)17-5)8-6-7-9-13;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h3*1-15H;6-9H2,1-5H3;14-15H,2-12H2,1H3;7H,1-6H2;1-6H2;4-6H,1-3H3/q3*+1;;;2*-1;.
What are the key properties of [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)?
[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium) has a molecular weight of 2433.84 g/mol, XLogP of 18.98, 38 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium) is sourced from PubChem (CID 161250284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).