3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate

C16H9I3NO9S- — CID 176596861

IUPAC3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
SMILESO=C(OCCOC(=O)c1cc(I)cc(I)c1I)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H10I3NO9S/c17-8-5-11(14(19)12(18)6-8)16(22)29-4-3-28-15(21)10-2-1-9(30(25,26)27)7-13(10)20(23)24/h1-2,5-7H,3-4H2,(H,25,26,27)/p-1
InChIKeyKKRRSUSSBYWGFI-UHFFFAOYSA-M
MW772.02 g/mol
LogP3.33
Rot. Bonds7

About 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate

3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate (PubChem CID 176596861) has the molecular formula C16H9I3NO9S- and a molecular weight of 772.02 g/mol. Its IUPAC name is 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate.

Molecular Properties

Compound Name3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
PubChem CID176596861
Molecular FormulaC16H9I3NO9S-
Molecular Weight772.02 g/mol
Exact Mass771.71
IUPAC Name3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
SMILESO=C(OCCOC(=O)c1cc(I)cc(I)c1I)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H10I3NO9S/c17-8-5-11(14(19)12(18)6-8)16(22)29-4-3-28-15(21)10-2-1-9(30(25,26)27)7-13(10)20(23)24/h1-2,5-7H,3-4H2,(H,25,26,27)/p-1
InChIKeyKKRRSUSSBYWGFI-UHFFFAOYSA-M
XLogP3.33
TPSA152.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.02
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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'}

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Related Compounds

4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate
CID 176596777
2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 167569413
1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 166044340
2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 167650780
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471808
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
CID 152918114
1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471802
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471774
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate?
The IUPAC name of 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate (CID 176596861) is 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate.
What is the SMILES notation for 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate?
The canonical SMILES for 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate is O=C(OCCOC(=O)c1cc(I)cc(I)c1I)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate?
The InChIKey is KKRRSUSSBYWGFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10I3NO9S/c17-8-5-11(14(19)12(18)6-8)16(22)29-4-3-28-15(21)10-2-1-9(30(25,26)27)7-13(10)20(23)24/h1-2,5-7H,3-4H2,(H,25,26,27)/p-1.
What are the key properties of 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate?
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate has a molecular weight of 772.02 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate is sourced from PubChem (CID 176596861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).