4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate

C21H14I3O8S- — CID 176596859

IUPAC4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate
SMILESCOc1c(I)cc(I)c(C(=O)OCCOC(=O)c2ccc(S(=O)(=O)[O-])c3ccccc23)c1I
InChIInChI=1S/C21H15I3O8S/c1-30-19-15(23)10-14(22)17(18(19)24)21(26)32-9-8-31-20(25)13-6-7-16(33(27,28)29)12-5-3-2-4-11(12)13/h2-7,10H,8-9H2,1H3,(H,27,28,29)/p-1
InChIKeyYFJWQQXOXAOFCK-UHFFFAOYSA-M
MW807.11 g/mol
LogP4.58
Rot. Bonds7

About 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate

4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate (PubChem CID 176596859) has the molecular formula C21H14I3O8S- and a molecular weight of 807.11 g/mol. Its IUPAC name is 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Name4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate
PubChem CID176596859
Molecular FormulaC21H14I3O8S-
Molecular Weight807.11 g/mol
Exact Mass806.75
IUPAC Name4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate
SMILESCOc1c(I)cc(I)c(C(=O)OCCOC(=O)c2ccc(S(=O)(=O)[O-])c3ccccc23)c1I
InChIInChI=1S/C21H15I3O8S/c1-30-19-15(23)10-14(22)17(18(19)24)21(26)32-9-8-31-20(25)13-6-7-16(33(27,28)29)12-5-3-2-4-11(12)13/h2-7,10H,8-9H2,1H3,(H,27,28,29)/p-1
InChIKeyYFJWQQXOXAOFCK-UHFFFAOYSA-M
XLogP4.58
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.11
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
CID 176596752
4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid
CID 176596792
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate
CID 176596757
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate
CID 176596777
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
potassium 2-propoxycarbonylbenzenesulfonate
CID 87060428
4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176830313
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate
CID 140782589
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate?
The IUPAC name of 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate (CID 176596859) is 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate.
What is the SMILES notation for 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate?
The canonical SMILES for 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate is COc1c(I)cc(I)c(C(=O)OCCOC(=O)c2ccc(S(=O)(=O)[O-])c3ccccc23)c1I.
What is the InChIKey of 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate?
The InChIKey is YFJWQQXOXAOFCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15I3O8S/c1-30-19-15(23)10-14(22)17(18(19)24)21(26)32-9-8-31-20(25)13-6-7-16(33(27,28)29)12-5-3-2-4-11(12)13/h2-7,10H,8-9H2,1H3,(H,27,28,29)/p-1.
What are the key properties of 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate?
4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate has a molecular weight of 807.11 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate is sourced from PubChem (CID 176596859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).