1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid

C21H16F10O9S2 — CID 157173735

About 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid (PubChem CID 157173735) has the molecular formula C21H16F10O9S2 and a molecular weight of 666.46 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid
• PubChem CID: 157173735
• Molecular Formula: C21H16F10O9S2
• Molecular Weight: 666.46 g/mol
• Exact Mass: 666.01
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(OCc1ccco1)C(F)(F)F.O=S(=O)(O)C(F)(F)C(Oc1ccc2ccccc2c1)C(F)(F)F
• InChI: InChI=1S/C13H9F5O4S.C8H7F5O5S/c14-12(15,16)11(13(17,18)23(19,20)21)22-10-6-5-8-3-1-2-4-9(8)7-10;9-7(10,11)6(8(12,13)19(14,15)16)18-4-5-2-1-3-17-5/h1-7,11H,(H,19,20,21);1-3,6H,4H2,(H,14,15,16)
• InChIKey: ANTORYCRQWXJFH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid (CID 157173735) is 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(OCc1ccco1)C(F)(F)F.O=S(=O)(O)C(F)(F)C(Oc1ccc2ccccc2c1)C(F)(F)F.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid?

The InChIKey is ANTORYCRQWXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5O4S.C8H7F5O5S/c14-12(15,16)11(13(17,18)23(19,20)21)22-10-6-5-8-3-1-2-4-9(8)7-10;9-7(10,11)6(8(12,13)19(14,15)16)18-4-5-2-1-3-17-5/h1-7,11H,(H,19,20,21);1-3,6H,4H2,(H,14,15,16).

What are the key properties of 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid has a molecular weight of 666.46 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 157173735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).