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

C15H15F2I3NO6S- — CID 167388432

IUPAC2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
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)/p-1
InChIKeyUIDWSAHLWCAALF-UHFFFAOYSA-M
MW756.06 g/mol
LogP3.42
Rot. Bonds9

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

2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate (PubChem CID 167388432) has the molecular formula C15H15F2I3NO6S- and a molecular weight of 756.06 g/mol. Its IUPAC name is 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
PubChem CID167388432
Molecular FormulaC15H15F2I3NO6S-
Molecular Weight756.06 g/mol
Exact Mass755.77
IUPAC Name2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
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)/p-1
InChIKeyUIDWSAHLWCAALF-UHFFFAOYSA-M
XLogP3.42
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.06
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate (CID 167388432) is 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate 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-difluoroethanesulfonate?
The InChIKey is UIDWSAHLWCAALF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate?
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate has a molecular weight of 756.06 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate is sourced from PubChem (CID 167388432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).