4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C26H18F4I6O9S — CID 176755627

IUPAC4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC1=CC(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)c(I)cc2I)CCC1
InChIInChI=1S/C26H18F4I6O9S/c1-10-3-2-4-11(7-10)44-23(38)16-17(19(34)21(36)20(35)18(16)33)24(39)45-15-8-12(13(31)9-14(15)32)22(37)43-6-5-25(27,28)26(29,30)46(40,41)42/h7-9,11H,2-6H2,1H3,(H,40,41,42)
InChIKeyBIOHUQZUSCEFEX-UHFFFAOYSA-N
MW1343.90 g/mol
LogP8.85
Rot. Bonds10

About 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 176755627) has the molecular formula C26H18F4I6O9S and a molecular weight of 1343.90 g/mol. Its IUPAC name is 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID176755627
Molecular FormulaC26H18F4I6O9S
Molecular Weight1343.90 g/mol
Exact Mass1343.49
IUPAC Name4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC1=CC(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)c(I)cc2I)CCC1
InChIInChI=1S/C26H18F4I6O9S/c1-10-3-2-4-11(7-10)44-23(38)16-17(19(34)21(36)20(35)18(16)33)24(39)45-15-8-12(13(31)9-14(15)32)22(37)43-6-5-25(27,28)26(29,30)46(40,41)42/h7-9,11H,2-6H2,1H3,(H,40,41,42)
InChIKeyBIOHUQZUSCEFEX-UHFFFAOYSA-N
XLogP8.85
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001343.90
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 176755627) is 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CC1=CC(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)c(I)cc2I)CCC1.
What is the InChIKey of 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is BIOHUQZUSCEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4I6O9S/c1-10-3-2-4-11(7-10)44-23(38)16-17(19(34)21(36)20(35)18(16)33)24(39)45-15-8-12(13(31)9-14(15)32)22(37)43-6-5-25(27,28)26(29,30)46(40,41)42/h7-9,11H,2-6H2,1H3,(H,40,41,42).
What are the key properties of 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 1343.90 g/mol, XLogP of 8.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diiodo-5-[2,3,4,5-tetraiodo-6-(3-methylcyclohex-2-en-1-yl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 176755627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).