2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid

C15H16F2I3NO6S — CID 167388433

IUPAC2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid
SMILESCCN(CCCC(=O)OCC(F)(F)S(=O)(=O)O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H16F2I3NO6S/c1-2-21(14(23)10-6-9(18)7-11(19)13(10)20)5-3-4-12(22)27-8-15(16,17)28(24,25)26/h6-7H,2-5,8H2,1H3,(H,24,25,26)
InChIKeyUIDWSAHLWCAALF-UHFFFAOYSA-N
MW757.07 g/mol
LogP3.77
Rot. Bonds9

About 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid

2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid (PubChem CID 167388433) has the molecular formula C15H16F2I3NO6S and a molecular weight of 757.07 g/mol. Its IUPAC name is 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid
PubChem CID167388433
Molecular FormulaC15H16F2I3NO6S
Molecular Weight757.07 g/mol
Exact Mass756.78
IUPAC Name2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid
SMILESCCN(CCCC(=O)OCC(F)(F)S(=O)(=O)O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H16F2I3NO6S/c1-2-21(14(23)10-6-9(18)7-11(19)13(10)20)5-3-4-12(22)27-8-15(16,17)28(24,25)26/h6-7H,2-5,8H2,1H3,(H,24,25,26)
InChIKeyUIDWSAHLWCAALF-UHFFFAOYSA-N
XLogP3.77
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.07
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
CID 167388432
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate
CID 156684092
1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate
CID 167388521
methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate
CID 63408722
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
CID 167388306
1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 166044340
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid
CID 156683992
1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
CID 176755639
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid (CID 167388433) is 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid is CCN(CCCC(=O)OCC(F)(F)S(=O)(=O)O)C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is UIDWSAHLWCAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2I3NO6S/c1-2-21(14(23)10-6-9(18)7-11(19)13(10)20)5-3-4-12(22)27-8-15(16,17)28(24,25)26/h6-7H,2-5,8H2,1H3,(H,24,25,26).
What are the key properties of 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid?
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 757.07 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 167388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).