1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C22H16F5IO12S — CID 170225301

IUPAC1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C22H16F5IO12S/c1-6(2)16(29)36-7-3-4-9(28)8(5-7)17(30)38-14-13-11(10-12(37-13)15(14)39-18(10)31)19(32)40-20(21(23,24)25)22(26,27)41(33,34)35/h3-5,10-15,20H,1H2,2H3,(H,33,34,35)
InChIKeyGVPPPLKAAZNDSD-UHFFFAOYSA-N
MW726.32 g/mol
LogP2.19
Rot. Bonds8

About 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 170225301) has the molecular formula C22H16F5IO12S and a molecular weight of 726.32 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID170225301
Molecular FormulaC22H16F5IO12S
Molecular Weight726.32 g/mol
Exact Mass725.93
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C22H16F5IO12S/c1-6(2)16(29)36-7-3-4-9(28)8(5-7)17(30)38-14-13-11(10-12(37-13)15(14)39-18(10)31)19(32)40-20(21(23,24)25)22(26,27)41(33,34)35/h3-5,10-15,20H,1H2,2H3,(H,33,34,35)
InChIKeyGVPPPLKAAZNDSD-UHFFFAOYSA-N
XLogP2.19
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.32
LogP ≤ 52.19
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 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 170225301) is 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is GVPPPLKAAZNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5IO12S/c1-6(2)16(29)36-7-3-4-9(28)8(5-7)17(30)38-14-13-11(10-12(37-13)15(14)39-18(10)31)19(32)40-20(21(23,24)25)22(26,27)41(33,34)35/h3-5,10-15,20H,1H2,2H3,(H,33,34,35).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 726.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170225301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).