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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate

C86H62F6I18O37S6-6 — CID 159044359

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate
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=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/2C22H14F2I6O8S.C15H13F2I3O6S.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;16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20;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);5-8H,1-4H2,(H,23,24,25);3*1-4H,5-6H2,(H,12,13,14)/p-6
InChIKeyJWLSCRZHDLTLHV-UHFFFAOYSA-H
MW4278.07 g/mol
LogP19.69
Rot. Bonds31

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate (PubChem CID 159044359) has the molecular formula C86H62F6I18O37S6-6 and a molecular weight of 4278.07 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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate.

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate
PubChem CID159044359
Molecular FormulaC86H62F6I18O37S6-6
Molecular Weight4278.07 g/mol
Exact Mass4276.40
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate
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=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/2C22H14F2I6O8S.C15H13F2I3O6S.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;16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20;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);5-8H,1-4H2,(H,23,24,25);3*1-4H,5-6H2,(H,12,13,14)/p-6
InChIKeyJWLSCRZHDLTLHV-UHFFFAOYSA-H
XLogP19.69
TPSA604.81 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004278.07
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate 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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate?
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate (CID 159044359) 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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate.
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate?
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate 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=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1.
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate?
The InChIKey is JWLSCRZHDLTLHV-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H14F2I6O8S.C15H13F2I3O6S.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;16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20;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);5-8H,1-4H2,(H,23,24,25);3*1-4H,5-6H2,(H,12,13,14)/p-6.
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate?
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate has a molecular weight of 4278.07 g/mol, XLogP of 19.69, 31 rotatable bonds, 0 hydrogen bond donors, and 37 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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 159044359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).