(2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid

C18HF33O3S — CID 163324709

About (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid

(2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid (PubChem CID 163324709) has the molecular formula C18HF33O3S and a molecular weight of 924.20 g/mol. Its IUPAC name is (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid.

Molecular Properties

• Compound Name: (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid
• PubChem CID: 163324709
• Molecular Formula: C18HF33O3S
• Molecular Weight: 924.20 g/mol
• Exact Mass: 923.91
• IUPAC Name: (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)/C(F)=C(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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
• InChI: InChI=1S/C18HF33O3S/c19-1(2(20)4(22)6(25,26)55(52,53)54)3(21)5(23,24)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h(H,52,53,54)/b3-1+,4-2+
• InChIKey: ZMTMEBJACDIHEY-ZPUQHVIOSA-N
• XLogP: 10.95
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.20
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid?

The IUPAC name of (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid (CID 163324709) is (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid.

What is the SMILES notation for (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid?

The canonical SMILES for (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid is O=S(=O)(O)C(F)(F)/C(F)=C(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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 (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid?

The InChIKey is ZMTMEBJACDIHEY-ZPUQHVIOSA-N. The full InChI is InChI=1S/C18HF33O3S/c19-1(2(20)4(22)6(25,26)55(52,53)54)3(21)5(23,24)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h(H,52,53,54)/b3-1+,4-2+.

What are the key properties of (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid?

(2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid has a molecular weight of 924.20 g/mol, XLogP of 10.95, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 163324709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).