2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate — IUPAC name, SMILES, InChIKey & properties

Name: 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate

2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate (PubChem CID 160578645) has the molecular formula C65H59F3I12O30S6-6 and a molecular weight of 3092.40 g/mol. Its IUPAC name is 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate.

Molecular Properties

Compound Name	2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate
PubChem CID	160578645
Molecular Formula	C65H59F3I12O30S6-6
Molecular Weight	3092.40 g/mol
Exact Mass	3090.99
IUPAC Name	2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate
SMILES	O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(OCc1cc(I)cc(I)c1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=S(=O)([O-])CCOc1c(I)cc(I)cc1I.O=S(=O)([O-])CCOc1ccc(I)cc1.O=S(=O)([O-])CCOc1cccc(I)c1.O=S(=O)([O-])CCOc1ccccc1I
InChI	InChI=1S/C22H22F3I3O7S.C11H9I3O7S.C8H7I3O4S.3C8H9IO4S/c23-22(24,25)16(9-36(31,32)33)35-19(30)21-6-11-1-12(7-21)5-20(4-11,10-21)18(29)34-8-13-2-14(26)3-15(27)17(13)28;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;9-7-1-3-8(4-2-7)13-5-6-14(10,11)12;9-7-2-1-3-8(6-7)13-4-5-14(10,11)12;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h2-3,11-12,16H,1,4-10H2,(H,31,32,33);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);1-3,6H,4-5H2,(H,10,11,12);1-4H,5-6H2,(H,10,11,12)/p-6
InChIKey	RBMDSJNCZQHJNF-UHFFFAOYSA-H
XLogP	13.10
TPSA	485.32 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	29
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3092.40
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The IUPAC name of 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate (CID 160578645) is 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate.

What is the SMILES notation for 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The canonical SMILES for 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate is O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(OCc1cc(I)cc(I)c1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=S(=O)([O-])CCOc1c(I)cc(I)cc1I.O=S(=O)([O-])CCOc1ccc(I)cc1.O=S(=O)([O-])CCOc1cccc(I)c1.O=S(=O)([O-])CCOc1ccccc1I.

What is the InChIKey of 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The InChIKey is RBMDSJNCZQHJNF-UHFFFAOYSA-H. The full InChI is InChI=1S/C22H22F3I3O7S.C11H9I3O7S.C8H7I3O4S.3C8H9IO4S/c23-22(24,25)16(9-36(31,32)33)35-19(30)21-6-11-1-12(7-21)5-20(4-11,10-21)18(29)34-8-13-2-14(26)3-15(27)17(13)28;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;9-7-1-3-8(4-2-7)13-5-6-14(10,11)12;9-7-2-1-3-8(6-7)13-4-5-14(10,11)12;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h2-3,11-12,16H,1,4-10H2,(H,31,32,33);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);1-3,6H,4-5H2,(H,10,11,12);1-4H,5-6H2,(H,10,11,12)/p-6.

What are the key properties of 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

Where does this data come from?

All data for 2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate is sourced from PubChem (CID 160578645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).