1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid (PubChem CID 159311442) has the molecular formula C78H67F6I19O43S7 and a molecular weight of 4441.98 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name	1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid
PubChem CID	159311442
Molecular Formula	C78H67F6I19O43S7
Molecular Weight	4441.98 g/mol
Exact Mass	4440.29
IUPAC Name	1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid
SMILES	O=C(/C=C/C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)O.O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)O.O=C(CCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)O.O=C(CCCC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)O.O=C(CCCCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)O.O=S(=O)(O)CCOc1c(I)cc(I)cc1I.O=S(=O)(O)CCOc1ccccc1I
InChI	InChI=1S/C14H13F2I3O7S.C13H13I3O7S.C12H9F2I3O7S.C12H7F2I3O7S.C11H9I3O7S.C8H7I3O4S.C8H9IO4S/c15-14(16,27(22,23)24)7-25-11(20)3-1-2-4-12(21)26-13-9(18)5-8(17)6-10(13)19;14-8-6-9(15)13(10(16)7-8)23-12(18)3-1-2-11(17)22-4-5-24(19,20)21;2*13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;9-5-3-6(10)8(7(11)4-5)15-1-2-16(12,13)14;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h5-6H,1-4,7H2,(H,22,23,24);6-7H,1-5H2,(H,19,20,21);3-4H,1-2,5H2,(H,20,21,22);1-4H,5H2,(H,20,21,22);3-4H,1-2,5H2,(H,17,18,19);3-4H,1-2H2,(H,12,13,14);1-4H,5-6H2,(H,10,11,12)/b;;;2-1+;;;
InChIKey	LCPFYFOUXKPGGE-OAXLMWCGSA-N
XLogP	19.74
TPSA	662.05 Å²
H-Bond Donors	7
H-Bond Acceptors	36
Rotatable Bonds	44
Heavy Atoms	153
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4441.98
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid (CID 159311442) is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid is O=C(/C=C/C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)O.O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)O.O=C(CCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)O.O=C(CCCC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)O.O=C(CCCCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)O.O=S(=O)(O)CCOc1c(I)cc(I)cc1I.O=S(=O)(O)CCOc1ccccc1I.

What is the InChIKey of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid?

The InChIKey is LCPFYFOUXKPGGE-OAXLMWCGSA-N. The full InChI is InChI=1S/C14H13F2I3O7S.C13H13I3O7S.C12H9F2I3O7S.C12H7F2I3O7S.C11H9I3O7S.C8H7I3O4S.C8H9IO4S/c15-14(16,27(22,23)24)7-25-11(20)3-1-2-4-12(21)26-13-9(18)5-8(17)6-10(13)19;14-8-6-9(15)13(10(16)7-8)23-12(18)3-1-2-11(17)22-4-5-24(19,20)21;2*13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;9-5-3-6(10)8(7(11)4-5)15-1-2-16(12,13)14;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h5-6H,1-4,7H2,(H,22,23,24);6-7H,1-5H2,(H,19,20,21);3-4H,1-2,5H2,(H,20,21,22);1-4H,5H2,(H,20,21,22);3-4H,1-2,5H2,(H,17,18,19);3-4H,1-2H2,(H,12,13,14);1-4H,5-6H2,(H,10,11,12)/b;;;2-1+;;;.

What are the key properties of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid?

Where does this data come from?

All data for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonic acid;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonic acid;2-(2-iodophenoxy)ethanesulfonic acid;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonic acid;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonic acid;2-(2,4,6-triiodophenoxy)ethanesulfonic acid is sourced from PubChem (CID 159311442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).