1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid

C18H20F10O9S3 — CID 126756312

About 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid (PubChem CID 126756312) has the molecular formula C18H20F10O9S3 and a molecular weight of 666.53 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid
• PubChem CID: 126756312
• Molecular Formula: C18H20F10O9S3
• Molecular Weight: 666.53 g/mol
• Exact Mass: 666.01
• IUPAC Name: 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid
• SMILES: CC(COC(=O)CF)(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)CSC1(S)CCCC1OC(=O)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C18H20F10O9S3/c1-13(6-35-10(29)5-19,7-36-11(30)15(20,21)17(24,25)18(26,27)28)8-39-14(38)4-2-3-9(14)37-12(31)16(22,23)40(32,33)34/h9,38H,2-8H2,1H3,(H,32,33,34)
• InChIKey: QZFXFZKMFKMGAG-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 133.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.53
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid (CID 126756312) is 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid is CC(COC(=O)CF)(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)CSC1(S)CCCC1OC(=O)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid?

The InChIKey is QZFXFZKMFKMGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F10O9S3/c1-13(6-35-10(29)5-19,7-36-11(30)15(20,21)17(24,25)18(26,27)28)8-39-14(38)4-2-3-9(14)37-12(31)16(22,23)40(32,33)34/h9,38H,2-8H2,1H3,(H,32,33,34).

What are the key properties of 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid?

1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid has a molecular weight of 666.53 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 126756312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).