2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

C19H22F2O9S — CID 166895728

IUPAC2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESO=C(OC(O)C(F)(F)S(=O)(=O)O)c1cc2oc1c(C1(O)CCCC1)c2C1(O)CCCC1
InChIInChI=1S/C19H22F2O9S/c20-19(21,31(26,27)28)16(23)30-15(22)10-9-11-12(17(24)5-1-2-6-17)13(14(10)29-11)18(25)7-3-4-8-18/h9,16,23-25H,1-8H2,(H,26,27,28)
InChIKeySWZMRBXXKVUIGP-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.35
Rot. Bonds6

About 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 166895728) has the molecular formula C19H22F2O9S and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
PubChem CID166895728
Molecular FormulaC19H22F2O9S
Molecular Weight464.44 g/mol
Exact Mass464.10
IUPAC Name2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESO=C(OC(O)C(F)(F)S(=O)(=O)O)c1cc2oc1c(C1(O)CCCC1)c2C1(O)CCCC1
InChIInChI=1S/C19H22F2O9S/c20-19(21,31(26,27)28)16(23)30-15(22)10-9-11-12(17(24)5-1-2-6-17)13(14(10)29-11)18(25)7-3-4-8-18/h9,16,23-25H,1-8H2,(H,26,27,28)
InChIKeySWZMRBXXKVUIGP-UHFFFAOYSA-N
XLogP2.35
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (CID 166895728) is 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is O=C(OC(O)C(F)(F)S(=O)(=O)O)c1cc2oc1c(C1(O)CCCC1)c2C1(O)CCCC1.
What is the InChIKey of 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is SWZMRBXXKVUIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O9S/c20-19(21,31(26,27)28)16(23)30-15(22)10-9-11-12(17(24)5-1-2-6-17)13(14(10)29-11)18(25)7-3-4-8-18/h9,16,23-25H,1-8H2,(H,26,27,28).
What are the key properties of 2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 464.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 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]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 166895728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).