2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C24H18F2I6O9S — CID 134237593

IUPAC2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C24H18F2I6O9S/c1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32/h5-12H,2-4H2,1H3,(H,36,37,38)
InChIKeyKRWMKVOFNSUIFM-UHFFFAOYSA-N
MW1281.89 g/mol
LogP7.27
Rot. Bonds8

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 134237593) has the molecular formula C24H18F2I6O9S and a molecular weight of 1281.89 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID134237593
Molecular FormulaC24H18F2I6O9S
Molecular Weight1281.89 g/mol
Exact Mass1281.49
IUPAC Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C24H18F2I6O9S/c1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32/h5-12H,2-4H2,1H3,(H,36,37,38)
InChIKeyKRWMKVOFNSUIFM-UHFFFAOYSA-N
XLogP7.27
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.89
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 134237593) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is KRWMKVOFNSUIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2I6O9S/c1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32/h5-12H,2-4H2,1H3,(H,36,37,38).
What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 1281.89 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 134237593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).