2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate

C18H25F2O8S- — CID 162504073

IUPAC2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OC1CC2OC1C(C1(O)CCCC1)C2C1(O)CCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H26F2O8S/c19-18(20,29(24,25)26)15(21)28-11-9-10-12(16(22)5-1-2-6-16)13(14(11)27-10)17(23)7-3-4-8-17/h10-14,22-23H,1-9H2,(H,24,25,26)/p-1
InChIKeyBCPMACUYARJOQG-UHFFFAOYSA-M
MW439.45 g/mol
LogP1.05
Rot. Bonds5

About 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 162504073) has the molecular formula C18H25F2O8S- and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID162504073
Molecular FormulaC18H25F2O8S-
Molecular Weight439.45 g/mol
Exact Mass439.12
IUPAC Name2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OC1CC2OC1C(C1(O)CCCC1)C2C1(O)CCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H26F2O8S/c19-18(20,29(24,25)26)15(21)28-11-9-10-12(16(22)5-1-2-6-16)13(14(11)27-10)17(23)7-3-4-8-17/h10-14,22-23H,1-9H2,(H,24,25,26)/p-1
InChIKeyBCPMACUYARJOQG-UHFFFAOYSA-M
XLogP1.05
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate (CID 162504073) is 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate is O=C(OC1CC2OC1C(C1(O)CCCC1)C2C1(O)CCCC1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is BCPMACUYARJOQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26F2O8S/c19-18(20,29(24,25)26)15(21)28-11-9-10-12(16(22)5-1-2-6-16)13(14(11)27-10)17(23)7-3-4-8-17/h10-14,22-23H,1-9H2,(H,24,25,26)/p-1.
What are the key properties of 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 439.45 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 162504073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).