2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C24H19F5I2O9S — CID 155135741

IUPAC2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(OC(=O)c2cccc(I)c2)C1)c1cccc(I)c1
InChIInChI=1S/C24H19F5I2O9S/c25-23(26,27)22(24(28,29)41(35,36)37)40-21(34)17-8-7-16(38-19(32)12-3-1-5-14(30)9-12)11-18(17)39-20(33)13-4-2-6-15(31)10-13/h1-6,9-10,16-18,22H,7-8,11H2,(H,35,36,37)
InChIKeyCBJBKXDDJDXMLK-UHFFFAOYSA-N
MW832.27 g/mol
LogP5.40
Rot. Bonds8

About 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 155135741) has the molecular formula C24H19F5I2O9S and a molecular weight of 832.27 g/mol. Its IUPAC name is 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID155135741
Molecular FormulaC24H19F5I2O9S
Molecular Weight832.27 g/mol
Exact Mass831.88
IUPAC Name2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(OC(=O)c2cccc(I)c2)C1)c1cccc(I)c1
InChIInChI=1S/C24H19F5I2O9S/c25-23(26,27)22(24(28,29)41(35,36)37)40-21(34)17-8-7-16(38-19(32)12-3-1-5-14(30)9-12)11-18(17)39-20(33)13-4-2-6-15(31)10-13/h1-6,9-10,16-18,22H,7-8,11H2,(H,35,36,37)
InChIKeyCBJBKXDDJDXMLK-UHFFFAOYSA-N
XLogP5.40
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.27
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 155135741) is 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(OC(=O)c2cccc(I)c2)C1)c1cccc(I)c1.
What is the InChIKey of 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is CBJBKXDDJDXMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5I2O9S/c25-23(26,27)22(24(28,29)41(35,36)37)40-21(34)17-8-7-16(38-19(32)12-3-1-5-14(30)9-12)11-18(17)39-20(33)13-4-2-6-15(31)10-13/h1-6,9-10,16-18,22H,7-8,11H2,(H,35,36,37).
What are the key properties of 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 832.27 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 155135741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).