2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate

C89H64F10I17O39S7-7 — CID 159637243

IUPAC2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate
SMILESO=C(CS(=O)(=O)[O-])OCc1ccc(I)cc1.O=C(CS(=O)(=O)[O-])OCc1cccc(I)c1.O=C(CS(=O)(=O)[O-])OCc1ccccc1I.O=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C1.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C1.O=S(=O)([O-])CC(Oc1ccc(I)cc1)C(F)(F)F.O=S(=O)([O-])CC(Oc1cccc(I)c1)C(F)(F)F
InChIInChI=1S/2C22H14F2I6O8S.2C9H8F3IO4S.3C9H9IO5S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30;23-22(24,39(34,35)36)19(31)11-2-1-8(20(32)37-17-13(27)4-9(25)5-14(17)28)3-12(11)21(33)38-18-15(29)6-10(26)7-16(18)30;10-9(11,12)8(5-18(14,15)16)17-7-3-1-6(13)2-4-7;10-9(11,12)8(5-18(14,15)16)17-7-3-1-2-6(13)4-7;10-8-3-1-7(2-4-8)5-15-9(11)6-16(12,13)14;10-8-3-1-2-7(4-8)5-15-9(11)6-16(12,13)14;10-8-4-2-1-3-7(8)5-15-9(11)6-16(12,13)14/h4-10H,1-3H2,(H,34,35,36);4-8,11-12H,1-3H2,(H,34,35,36);2*1-4,8H,5H2,(H,14,15,16);3*1-4H,5-6H2,(H,12,13,14)/p-7
InChIKeyMPXBBRVCFVRBAJ-UHFFFAOYSA-G
MW4329.27 g/mol
LogP20.06
Rot. Bonds34

About 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate

2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate (PubChem CID 159637243) has the molecular formula C89H64F10I17O39S7-7 and a molecular weight of 4329.27 g/mol. Its IUPAC name is 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate.

Molecular Properties

Compound Name2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate
PubChem CID159637243
Molecular FormulaC89H64F10I17O39S7-7
Molecular Weight4329.27 g/mol
Exact Mass4327.47
IUPAC Name2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate
SMILESO=C(CS(=O)(=O)[O-])OCc1ccc(I)cc1.O=C(CS(=O)(=O)[O-])OCc1cccc(I)c1.O=C(CS(=O)(=O)[O-])OCc1ccccc1I.O=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C1.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C1.O=S(=O)([O-])CC(Oc1ccc(I)cc1)C(F)(F)F.O=S(=O)([O-])CC(Oc1cccc(I)c1)C(F)(F)F
InChIInChI=1S/2C22H14F2I6O8S.2C9H8F3IO4S.3C9H9IO5S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30;23-22(24,39(34,35)36)19(31)11-2-1-8(20(32)37-17-13(27)4-9(25)5-14(17)28)3-12(11)21(33)38-18-15(29)6-10(26)7-16(18)30;10-9(11,12)8(5-18(14,15)16)17-7-3-1-6(13)2-4-7;10-9(11,12)8(5-18(14,15)16)17-7-3-1-2-6(13)4-7;10-8-3-1-7(2-4-8)5-15-9(11)6-16(12,13)14;10-8-3-1-2-7(4-8)5-15-9(11)6-16(12,13)14;10-8-4-2-1-3-7(8)5-15-9(11)6-16(12,13)14/h4-10H,1-3H2,(H,34,35,36);4-8,11-12H,1-3H2,(H,34,35,36);2*1-4,8H,5H2,(H,14,15,16);3*1-4H,5-6H2,(H,12,13,14)/p-7
InChIKeyMPXBBRVCFVRBAJ-UHFFFAOYSA-G
XLogP20.06
TPSA637.10 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds34
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004329.27
LogP ≤ 520.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate?
The IUPAC name of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate (CID 159637243) is 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate.
What is the SMILES notation for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate?
The canonical SMILES for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate is O=C(CS(=O)(=O)[O-])OCc1ccc(I)cc1.O=C(CS(=O)(=O)[O-])OCc1cccc(I)c1.O=C(CS(=O)(=O)[O-])OCc1ccccc1I.O=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C1.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C1.O=S(=O)([O-])CC(Oc1ccc(I)cc1)C(F)(F)F.O=S(=O)([O-])CC(Oc1cccc(I)c1)C(F)(F)F.
What is the InChIKey of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate?
The InChIKey is MPXBBRVCFVRBAJ-UHFFFAOYSA-G. The full InChI is InChI=1S/2C22H14F2I6O8S.2C9H8F3IO4S.3C9H9IO5S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30;23-22(24,39(34,35)36)19(31)11-2-1-8(20(32)37-17-13(27)4-9(25)5-14(17)28)3-12(11)21(33)38-18-15(29)6-10(26)7-16(18)30;10-9(11,12)8(5-18(14,15)16)17-7-3-1-6(13)2-4-7;10-9(11,12)8(5-18(14,15)16)17-7-3-1-2-6(13)4-7;10-8-3-1-7(2-4-8)5-15-9(11)6-16(12,13)14;10-8-3-1-2-7(4-8)5-15-9(11)6-16(12,13)14;10-8-4-2-1-3-7(8)5-15-9(11)6-16(12,13)14/h4-10H,1-3H2,(H,34,35,36);4-8,11-12H,1-3H2,(H,34,35,36);2*1-4,8H,5H2,(H,14,15,16);3*1-4H,5-6H2,(H,12,13,14)/p-7.
What are the key properties of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate?
2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate has a molecular weight of 4329.27 g/mol, XLogP of 20.06, 34 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate is sourced from PubChem (CID 159637243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).