2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid

C12H12I3NO6S — CID 146530725

IUPAC2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid
SMILESCC(NC(=O)c1cc(I)cc(I)c1I)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C12H12I3NO6S/c1-6(12(18)22-2-3-23(19,20)21)16-11(17)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,17)(H,19,20,21)
InChIKeyDXWANICEBOLRHI-UHFFFAOYSA-N
MW679.01 g/mol
LogP2.05
Rot. Bonds6

About 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid

2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid (PubChem CID 146530725) has the molecular formula C12H12I3NO6S and a molecular weight of 679.01 g/mol. Its IUPAC name is 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid
PubChem CID146530725
Molecular FormulaC12H12I3NO6S
Molecular Weight679.01 g/mol
Exact Mass678.75
IUPAC Name2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid
SMILESCC(NC(=O)c1cc(I)cc(I)c1I)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C12H12I3NO6S/c1-6(12(18)22-2-3-23(19,20)21)16-11(17)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,17)(H,19,20,21)
InChIKeyDXWANICEBOLRHI-UHFFFAOYSA-N
XLogP2.05
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.01
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5-triiodobenzohydrazide
CID 15515243
N-(4-hydroxy-1-methoxybutan-2-yl)-2,3,5-triiodobenzamide
CID 106153883
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701
2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 159497197
2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 167569413
2,3,5-triiodo-N-propylbenzamide
CID 54149296
3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
CID 65220471
N-butylsulfonyl-2,3,5-triiodobenzamide
CID 153287282
(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63714723
(1E)-N-methylsulfonyl-2-[(2,3,5-triiodobenzoyl)amino]ethanimidate
CID 153287290
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid?
The IUPAC name of 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid (CID 146530725) is 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid?
The canonical SMILES for 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid is CC(NC(=O)c1cc(I)cc(I)c1I)C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid?
The InChIKey is DXWANICEBOLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I3NO6S/c1-6(12(18)22-2-3-23(19,20)21)16-11(17)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,17)(H,19,20,21).
What are the key properties of 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid?
2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid has a molecular weight of 679.01 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 146530725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).