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

C24H18F5I2O9S- — CID 155617932

IUPAC2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
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)/p-1
InChIKeyCBJBKXDDJDXMLK-UHFFFAOYSA-M
MW831.26 g/mol
LogP5.06
Rot. Bonds8

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

2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 155617932) has the molecular formula C24H18F5I2O9S- and a molecular weight of 831.26 g/mol. Its IUPAC name is 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID155617932
Molecular FormulaC24H18F5I2O9S-
Molecular Weight831.26 g/mol
Exact Mass830.87
IUPAC Name2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
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)/p-1
InChIKeyCBJBKXDDJDXMLK-UHFFFAOYSA-M
XLogP5.06
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate with MolForge

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Related Compounds

[1-Phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate
CID 130300260
3,3,3-Trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 132267719
3,3,3-Trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
CID 132267737
3,3,3-Trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 132267751
2-[3,5-Bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267764
1,1-Difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonic acid
CID 132267882
1,1-Difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonic acid
CID 132267886
1,1-Difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid
CID 132267909
1,1-Difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate
CID 140828192
1,1-Difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
CID 140828196
1,1,3,3,3-Pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate
CID 140828228
1,1-Difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate
CID 140828248

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-sulfonate?
The IUPAC name of 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 155617932) is 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate 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-sulfonate?
The InChIKey is CBJBKXDDJDXMLK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[2,4-bis[(3-iodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 831.26 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-sulfonate is sourced from PubChem (CID 155617932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).