2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

C21H32F2O8S2 — CID 163687896

IUPAC2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)COC1CC2SC1C(C1(O)CCCC1)C2C1(O)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H32F2O8S2/c1-12(21(22,23)33(27,28)29)31-15(24)11-30-13-10-14-16(19(25)6-2-3-7-19)17(18(13)32-14)20(26)8-4-5-9-20/h12-14,16-18,25-26H,2-11H2,1H3,(H,27,28,29)
InChIKeyGDDKNHFFSQOBFS-UHFFFAOYSA-N
MW514.61 g/mol
LogP2.51
Rot. Bonds8

About 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 163687896) has the molecular formula C21H32F2O8S2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID163687896
Molecular FormulaC21H32F2O8S2
Molecular Weight514.61 g/mol
Exact Mass514.15
IUPAC Name2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)COC1CC2SC1C(C1(O)CCCC1)C2C1(O)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H32F2O8S2/c1-12(21(22,23)33(27,28)29)31-15(24)11-30-13-10-14-16(19(25)6-2-3-7-19)17(18(13)32-14)20(26)8-4-5-9-20/h12-14,16-18,25-26H,2-11H2,1H3,(H,27,28,29)
InChIKeyGDDKNHFFSQOBFS-UHFFFAOYSA-N
XLogP2.51
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 163687896) is 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)COC1CC2SC1C(C1(O)CCCC1)C2C1(O)CCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is GDDKNHFFSQOBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O8S2/c1-12(21(22,23)33(27,28)29)31-15(24)11-30-13-10-14-16(19(25)6-2-3-7-19)17(18(13)32-14)20(26)8-4-5-9-20/h12-14,16-18,25-26H,2-11H2,1H3,(H,27,28,29).
What are the key properties of 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 514.61 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 163687896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).