2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate

C18H16I3O7S- — CID 176596752

IUPAC2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
SMILESCOc1c(I)cc(I)c(C(=O)OCCOc2cc(C)c(S(=O)(=O)[O-])c(C)c2)c1I
InChIInChI=1S/C18H17I3O7S/c1-9-6-11(7-10(2)17(9)29(23,24)25)27-4-5-28-18(22)14-12(19)8-13(20)16(26-3)15(14)21/h6-8H,4-5H2,1-3H3,(H,23,24,25)/p-1
InChIKeyNMKHBKNRRCANLG-UHFFFAOYSA-M
MW757.10 g/mol
LogP4.27
Rot. Bonds7

About 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate

2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate (PubChem CID 176596752) has the molecular formula C18H16I3O7S- and a molecular weight of 757.10 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
PubChem CID176596752
Molecular FormulaC18H16I3O7S-
Molecular Weight757.10 g/mol
Exact Mass756.78
IUPAC Name2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
SMILESCOc1c(I)cc(I)c(C(=O)OCCOc2cc(C)c(S(=O)(=O)[O-])c(C)c2)c1I
InChIInChI=1S/C18H17I3O7S/c1-9-6-11(7-10(2)17(9)29(23,24)25)27-4-5-28-18(22)14-12(19)8-13(20)16(26-3)15(14)21/h6-8H,4-5H2,1-3H3,(H,23,24,25)/p-1
InChIKeyNMKHBKNRRCANLG-UHFFFAOYSA-M
XLogP4.27
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.10
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate
CID 176596859
4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176830313
2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
CID 177131653
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate
CID 176596757
4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid
CID 176596792
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate
CID 176596777
2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
CID 177090744
2,4-diiodo-3-methoxy-6-methylbenzoyl chloride
CID 163968240
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate
CID 177131574
3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate
CID 177131643
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate?
The IUPAC name of 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate (CID 176596752) is 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate.
What is the SMILES notation for 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate?
The canonical SMILES for 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate is COc1c(I)cc(I)c(C(=O)OCCOc2cc(C)c(S(=O)(=O)[O-])c(C)c2)c1I.
What is the InChIKey of 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate?
The InChIKey is NMKHBKNRRCANLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17I3O7S/c1-9-6-11(7-10(2)17(9)29(23,24)25)27-4-5-28-18(22)14-12(19)8-13(20)16(26-3)15(14)21/h6-8H,4-5H2,1-3H3,(H,23,24,25)/p-1.
What are the key properties of 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate?
2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate has a molecular weight of 757.10 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate is sourced from PubChem (CID 176596752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).