bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate

C16H11F16NO6S2 — CID 15135272

IUPACbis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate
SMILESNc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H11F16NO6S2/c17-9(18)13(25,26)15(29,30)11(21,22)4-38-40(34,35)6-1-2-7(33)8(3-6)41(36,37)39-5-12(23,24)16(31,32)14(27,28)10(19)20/h1-3,9-10H,4-5,33H2
InChIKeyJXEMCFBNWNROPF-UHFFFAOYSA-N
MW681.37 g/mol
LogP5.02
Rot. Bonds14

About bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate

bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate (PubChem CID 15135272) has the molecular formula C16H11F16NO6S2 and a molecular weight of 681.37 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate
PubChem CID15135272
Molecular FormulaC16H11F16NO6S2
Molecular Weight681.37 g/mol
Exact Mass680.98
IUPAC Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate
SMILESNc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H11F16NO6S2/c17-9(18)13(25,26)15(29,30)11(21,22)4-38-40(34,35)6-1-2-7(33)8(3-6)41(36,37)39-5-12(23,24)16(31,32)14(27,28)10(19)20/h1-3,9-10H,4-5,33H2
InChIKeyJXEMCFBNWNROPF-UHFFFAOYSA-N
XLogP5.02
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate?
The IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate (CID 15135272) is bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate is Nc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate?
The InChIKey is JXEMCFBNWNROPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F16NO6S2/c17-9(18)13(25,26)15(29,30)11(21,22)4-38-40(34,35)6-1-2-7(33)8(3-6)41(36,37)39-5-12(23,24)16(31,32)14(27,28)10(19)20/h1-3,9-10H,4-5,33H2.
What are the key properties of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate?
bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate has a molecular weight of 681.37 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate is sourced from PubChem (CID 15135272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).