1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium

C44H27F17O3S3 — CID 159205923

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium (PubChem CID 159205923) has the molecular formula C44H27F17O3S3 and a molecular weight of 1022.86 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
• PubChem CID: 159205923
• Molecular Formula: C44H27F17O3S3
• Molecular Weight: 1022.86 g/mol
• Exact Mass: 1022.09
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
• SMILES: O=S(=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.c1ccc(-c2ccc(Sc3ccc([SH+]c4ccc(-c5ccccc5-c5ccccc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C36H26S2.C8HF17O3S/c1-3-9-27(10-4-1)28-15-19-31(20-16-28)37-33-23-25-34(26-24-33)38-32-21-17-30(18-22-32)36-14-8-7-13-35(36)29-11-5-2-6-12-29;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-26H;(H,26,27,28)
• InChIKey: KPWPKWRCXXWKQH-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 57.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.86
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium (CID 159205923) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium is O=S(=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.c1ccc(-c2ccc(Sc3ccc([SH+]c4ccc(-c5ccccc5-c5ccccc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?

The InChIKey is KPWPKWRCXXWKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26S2.C8HF17O3S/c1-3-9-27(10-4-1)28-15-19-31(20-16-28)37-33-23-25-34(26-24-33)38-32-21-17-30(18-22-32)36-14-8-7-13-35(36)29-11-5-2-6-12-29;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-26H;(H,26,27,28).

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium has a molecular weight of 1022.86 g/mol, XLogP of 14.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[4-(2-phenylphenyl)phenyl]-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium is sourced from PubChem (CID 159205923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).