2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C24H32F2O11S — CID 154992443

IUPAC2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC1(OC(=O)C2CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)O2)CC2CC1C1CCCC21
InChIInChI=1S/C24H32F2O11S/c1-3-23(11-13-9-16(23)15-6-4-5-14(13)15)37-22(30)18-10-17(21(29)36-18)35-20(28)8-7-19(27)34-12(2)24(25,26)38(31,32)33/h12-18H,3-11H2,1-2H3,(H,31,32,33)
InChIKeyMRDNIHVSFNVSEH-UHFFFAOYSA-N
MW566.57 g/mol
LogP2.55
Rot. Bonds10

About 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 154992443) has the molecular formula C24H32F2O11S and a molecular weight of 566.57 g/mol. Its IUPAC name is 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID154992443
Molecular FormulaC24H32F2O11S
Molecular Weight566.57 g/mol
Exact Mass566.16
IUPAC Name2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC1(OC(=O)C2CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)O2)CC2CC1C1CCCC21
InChIInChI=1S/C24H32F2O11S/c1-3-23(11-13-9-16(23)15-6-4-5-14(13)15)37-22(30)18-10-17(21(29)36-18)35-20(28)8-7-19(27)34-12(2)24(25,26)38(31,32)33/h12-18H,3-11H2,1-2H3,(H,31,32,33)
InChIKeyMRDNIHVSFNVSEH-UHFFFAOYSA-N
XLogP2.55
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 154992443) is 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCC1(OC(=O)C2CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)O2)CC2CC1C1CCCC21.
What is the InChIKey of 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is MRDNIHVSFNVSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O11S/c1-3-23(11-13-9-16(23)15-6-4-5-14(13)15)37-22(30)18-10-17(21(29)36-18)35-20(28)8-7-19(27)34-12(2)24(25,26)38(31,32)33/h12-18H,3-11H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 566.57 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 154992443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).