bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate

C28H16F40N2O8S2 — CID 161157693

IUPACbis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate
SMILESCC(F)(OC(=O)CCCCC(=O)OC(C)(F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H16F40N2O8S2/c1-9(29,25(61,62)69-79(73,74)27(65,66)21(51,52)17(43,44)13(35,36)11(31,32)15(39,40)19(47,48)23(55,56)57)77-7(71)5-3-4-6-8(72)78-10(2,30)26(63,64)70-80(75,76)28(67,68)22(53,54)18(45,46)14(37,38)12(33,34)16(41,42)20(49,50)24(58,59)60/h69-70H,3-6H2,1-2H3
InChIKeyUPMXEUJSPNBJCY-UHFFFAOYSA-N
MW1332.50 g/mol
LogP11.96
Rot. Bonds27

About bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate

bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate (PubChem CID 161157693) has the molecular formula C28H16F40N2O8S2 and a molecular weight of 1332.50 g/mol. Its IUPAC name is bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate.

Molecular Properties

Compound Namebis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate
PubChem CID161157693
Molecular FormulaC28H16F40N2O8S2
Molecular Weight1332.50 g/mol
Exact Mass1331.97
IUPAC Namebis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate
SMILESCC(F)(OC(=O)CCCCC(=O)OC(C)(F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H16F40N2O8S2/c1-9(29,25(61,62)69-79(73,74)27(65,66)21(51,52)17(43,44)13(35,36)11(31,32)15(39,40)19(47,48)23(55,56)57)77-7(71)5-3-4-6-8(72)78-10(2,30)26(63,64)70-80(75,76)28(67,68)22(53,54)18(45,46)14(37,38)12(33,34)16(41,42)20(49,50)24(58,59)60/h69-70H,3-6H2,1-2H3
InChIKeyUPMXEUJSPNBJCY-UHFFFAOYSA-N
XLogP11.96
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.50
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate with MolForge

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Related Compounds

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1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
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N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide;ethyl prop-2-enoate
CID 160803871
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl acetate
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1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)decane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate?
The IUPAC name of bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate (CID 161157693) is bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate.
What is the SMILES notation for bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate?
The canonical SMILES for bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate is CC(F)(OC(=O)CCCCC(=O)OC(C)(F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate?
The InChIKey is UPMXEUJSPNBJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F40N2O8S2/c1-9(29,25(61,62)69-79(73,74)27(65,66)21(51,52)17(43,44)13(35,36)11(31,32)15(39,40)19(47,48)23(55,56)57)77-7(71)5-3-4-6-8(72)78-10(2,30)26(63,64)70-80(75,76)28(67,68)22(53,54)18(45,46)14(37,38)12(33,34)16(41,42)20(49,50)24(58,59)60/h69-70H,3-6H2,1-2H3.
What are the key properties of bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate?
bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate has a molecular weight of 1332.50 g/mol, XLogP of 11.96, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1,2-trifluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propan-2-yl] hexanedioate is sourced from PubChem (CID 161157693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).