fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene

C20H10F18O3S2 — CID 174437836

About fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene

fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene (PubChem CID 174437836) has the molecular formula C20H10F18O3S2 and a molecular weight of 704.39 g/mol. Its IUPAC name is fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene.

Molecular Properties

• Compound Name: fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene
• PubChem CID: 174437836
• Molecular Formula: C20H10F18O3S2
• Molecular Weight: 704.39 g/mol
• Exact Mass: 703.98
• IUPAC Name: fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene
• SMILES: O=S(=O)(OF)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(Sc2ccccc2)cc1
• InChI: InChI=1S/C12H10S.C8F18O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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)30(27,28)29-26/h1-10H
• InChIKey: IHJBBFOXWQBOMY-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.39
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene?

The IUPAC name of fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene (CID 174437836) is fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene.

What is the SMILES notation for fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene?

The canonical SMILES for fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene is O=S(=O)(OF)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(Sc2ccccc2)cc1.

What is the InChIKey of fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene?

The InChIKey is IHJBBFOXWQBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C8F18O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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)30(27,28)29-26/h1-10H;.

What are the key properties of fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene?

fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene has a molecular weight of 704.39 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene is sourced from PubChem (CID 174437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).