1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate

C10H7I4O5S- — CID 153471802

IUPAC1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
SMILESO=C(OCC(CI)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C10H8I4O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1
InChIKeyJXKMVTXGJUKAMJ-UHFFFAOYSA-M
MW746.84 g/mol
LogP3.01
Rot. Bonds5

About 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate

1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate (PubChem CID 153471802) has the molecular formula C10H7I4O5S- and a molecular weight of 746.84 g/mol. Its IUPAC name is 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate.

Molecular Properties

Compound Name1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
PubChem CID153471802
Molecular FormulaC10H7I4O5S-
Molecular Weight746.84 g/mol
Exact Mass746.62
IUPAC Name1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
SMILESO=C(OCC(CI)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C10H8I4O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1
InChIKeyJXKMVTXGJUKAMJ-UHFFFAOYSA-M
XLogP3.01
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.84
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471774
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
CID 152918114
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate
CID 177131369
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate
CID 156666448

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
The IUPAC name of 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate (CID 153471802) is 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate.
What is the SMILES notation for 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
The canonical SMILES for 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate is O=C(OCC(CI)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
The InChIKey is JXKMVTXGJUKAMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8I4O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1.
What are the key properties of 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate has a molecular weight of 746.84 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate is sourced from PubChem (CID 153471802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).