1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

C21H17F2IO12S — CID 170225350

IUPAC1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCC(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C21H17F2IO12S/c1-7(2)17(25)33-8-3-4-10(24)9(5-8)18(26)35-15-13-11(12-14(34-13)16(15)36-20(12)28)19(27)32-6-21(22,23)37(29,30)31/h3-5,11-16H,1,6H2,2H3,(H,29,30,31)
InChIKeyRWABNSOVCCBOFX-UHFFFAOYSA-N
MW658.32 g/mol
LogP1.26
Rot. Bonds8

About 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (PubChem CID 170225350) has the molecular formula C21H17F2IO12S and a molecular weight of 658.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
PubChem CID170225350
Molecular FormulaC21H17F2IO12S
Molecular Weight658.32 g/mol
Exact Mass657.95
IUPAC Name1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCC(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C21H17F2IO12S/c1-7(2)17(25)33-8-3-4-10(24)9(5-8)18(26)35-15-13-11(12-14(34-13)16(15)36-20(12)28)19(27)32-6-21(22,23)37(29,30)31/h3-5,11-16H,1,6H2,2H3,(H,29,30,31)
InChIKeyRWABNSOVCCBOFX-UHFFFAOYSA-N
XLogP1.26
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (CID 170225350) is 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is C=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCC(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The InChIKey is RWABNSOVCCBOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2IO12S/c1-7(2)17(25)33-8-3-4-10(24)9(5-8)18(26)35-15-13-11(12-14(34-13)16(15)36-20(12)28)19(27)32-6-21(22,23)37(29,30)31/h3-5,11-16H,1,6H2,2H3,(H,29,30,31).
What are the key properties of 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid has a molecular weight of 658.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 170225350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).