1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C15H18F2O8S — CID 162503826

About 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 162503826) has the molecular formula C15H18F2O8S and a molecular weight of 396.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
• PubChem CID: 162503826
• Molecular Formula: C15H18F2O8S
• Molecular Weight: 396.36 g/mol
• Exact Mass: 396.07
• IUPAC Name: 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
• SMILES: O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C2(O)CCCC2)C13
• InChI: InChI=1S/C15H18F2O8S/c16-15(17,26(21,22)23)13(19)25-11-7-5-6-8(12(18)24-10(6)11)9(7)14(20)3-1-2-4-14/h6-11,20H,1-5H2,(H,21,22,23)
• InChIKey: KOCKRYYVNDIQEB-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.36
LogP ≤ 5	0.49
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-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 162503826) is 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C2(O)CCCC2)C13.

What is the InChIKey of 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

The InChIKey is KOCKRYYVNDIQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O8S/c16-15(17,26(21,22)23)13(19)25-11-7-5-6-8(12(18)24-10(6)11)9(7)14(20)3-1-2-4-14/h6-11,20H,1-5H2,(H,21,22,23).

What are the key properties of 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?

1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 396.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 162503826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).