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

C16H9ClF16O6S2 — CID 3655481

IUPACbis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)c(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1
InChIInChI=1S/C16H9ClF16O6S2/c17-7-2-1-6(40(34,35)38-4-11(22,23)15(30,31)13(26,27)9(18)19)3-8(7)41(36,37)39-5-12(24,25)16(32,33)14(28,29)10(20)21/h1-3,9-10H,4-5H2
InChIKeyZDEBPHSKMLQMPL-UHFFFAOYSA-N
MW700.80 g/mol
LogP6.09
Rot. Bonds14

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

bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate (PubChem CID 3655481) has the molecular formula C16H9ClF16O6S2 and a molecular weight of 700.80 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate
PubChem CID3655481
Molecular FormulaC16H9ClF16O6S2
Molecular Weight700.80 g/mol
Exact Mass699.93
IUPAC Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)c(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1
InChIInChI=1S/C16H9ClF16O6S2/c17-7-2-1-6(40(34,35)38-4-11(22,23)15(30,31)13(26,27)9(18)19)3-8(7)41(36,37)39-5-12(24,25)16(32,33)14(28,29)10(20)21/h1-3,9-10H,4-5H2
InChIKeyZDEBPHSKMLQMPL-UHFFFAOYSA-N
XLogP6.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate?
The IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate (CID 3655481) is bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)c(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1.
What is the InChIKey of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate?
The InChIKey is ZDEBPHSKMLQMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF16O6S2/c17-7-2-1-6(40(34,35)38-4-11(22,23)15(30,31)13(26,27)9(18)19)3-8(7)41(36,37)39-5-12(24,25)16(32,33)14(28,29)10(20)21/h1-3,9-10H,4-5H2.
What are the key properties of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate?
bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate has a molecular weight of 700.80 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate is sourced from PubChem (CID 3655481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).