4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate

C16H9I3NO10S- — CID 176596777

IUPAC4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate
SMILESO=C(OCCOC(=O)c1c(I)cc(I)c(O)c1I)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H10I3NO10S/c17-9-6-10(18)14(21)13(19)12(9)16(23)30-4-3-29-15(22)8-2-1-7(31(26,27)28)5-11(8)20(24)25/h1-2,5-6,21H,3-4H2,(H,26,27,28)/p-1
InChIKeyDGLNRKADBHIUJG-UHFFFAOYSA-M
MW788.02 g/mol
LogP3.03
Rot. Bonds7

About 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate

4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate (PubChem CID 176596777) has the molecular formula C16H9I3NO10S- and a molecular weight of 788.02 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate
PubChem CID176596777
Molecular FormulaC16H9I3NO10S-
Molecular Weight788.02 g/mol
Exact Mass787.71
IUPAC Name4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate
SMILESO=C(OCCOC(=O)c1c(I)cc(I)c(O)c1I)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H10I3NO10S/c17-9-6-10(18)14(21)13(19)12(9)16(23)30-4-3-29-15(22)8-2-1-7(31(26,27)28)5-11(8)20(24)25/h1-2,5-6,21H,3-4H2,(H,26,27,28)/p-1
InChIKeyDGLNRKADBHIUJG-UHFFFAOYSA-M
XLogP3.03
TPSA173.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.02
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate
CID 176596859
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 167569413
2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
CID 176596752
1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate
CID 166044348
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
CID 167667697
2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate
CID 166044252
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate?
The IUPAC name of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate (CID 176596777) is 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate.
What is the SMILES notation for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate?
The canonical SMILES for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate is O=C(OCCOC(=O)c1c(I)cc(I)c(O)c1I)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate?
The InChIKey is DGLNRKADBHIUJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10I3NO10S/c17-9-6-10(18)14(21)13(19)12(9)16(23)30-4-3-29-15(22)8-2-1-7(31(26,27)28)5-11(8)20(24)25/h1-2,5-6,21H,3-4H2,(H,26,27,28)/p-1.
What are the key properties of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate?
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate has a molecular weight of 788.02 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate is sourced from PubChem (CID 176596777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).