2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid

C15H15I4NO7S — CID 164983705

IUPAC2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid
SMILESCC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)NCCS(=O)(=O)O)CCO1
InChIInChI=1S/C15H15I4NO7S/c1-15(2-4-27-15)6-26-14(22)8-7(9(16)11(18)12(19)10(8)17)13(21)20-3-5-28(23,24)25/h2-6H2,1H3,(H,20,21)(H,23,24,25)
InChIKeyJUMRLKPHVFDMFV-UHFFFAOYSA-N
MW860.97 g/mol
LogP3.06
Rot. Bonds7

About 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid

2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 164983705) has the molecular formula C15H15I4NO7S and a molecular weight of 860.97 g/mol. Its IUPAC name is 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid
PubChem CID164983705
Molecular FormulaC15H15I4NO7S
Molecular Weight860.97 g/mol
Exact Mass860.67
IUPAC Name2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid
SMILESCC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)NCCS(=O)(=O)O)CCO1
InChIInChI=1S/C15H15I4NO7S/c1-15(2-4-27-15)6-26-14(22)8-7(9(16)11(18)12(19)10(8)17)13(21)20-3-5-28(23,24)25/h2-6H2,1H3,(H,20,21)(H,23,24,25)
InChIKeyJUMRLKPHVFDMFV-UHFFFAOYSA-N
XLogP3.06
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.97
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid with MolForge

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Related Compounds

2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate
CID 153471768
2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid
CID 147838765
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
2-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-1,1-difluoropropane-1-sulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,3,4,5-tetraiodo-6-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxypropane-1-sulfonate
CID 167584205
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
CID 59469730
2-(carboxyamino)ethanesulfonic acid
CID 22476560
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate
CID 153471776
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid
CID 159955661
2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
CID 159492344
CID 159192533
CID 159192533

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid (CID 164983705) is 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid is CC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)NCCS(=O)(=O)O)CCO1.
What is the InChIKey of 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is JUMRLKPHVFDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15I4NO7S/c1-15(2-4-27-15)6-26-14(22)8-7(9(16)11(18)12(19)10(8)17)13(21)20-3-5-28(23,24)25/h2-6H2,1H3,(H,20,21)(H,23,24,25).
What are the key properties of 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid?
2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 860.97 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 164983705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).