2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate

C27H26I3O7S- — CID 170531389

IUPAC2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1ccc(S(=O)(=O)[O-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H27I3O7S/c28-18-9-20(25(30)22(29)10-18)26(32)36-5-1-2-24(31)37-19-3-4-23(38(33,34)35)21(11-19)27-12-15-6-16(13-27)8-17(7-15)14-27/h3-4,9-11,15-17H,1-2,5-8,12-14H2,(H,33,34,35)/p-1
InChIKeyHSQGLAPIQFRHHG-UHFFFAOYSA-M
MW875.28 g/mol
LogP6.41
Rot. Bonds8

About 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate

2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate (PubChem CID 170531389) has the molecular formula C27H26I3O7S- and a molecular weight of 875.28 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
PubChem CID170531389
Molecular FormulaC27H26I3O7S-
Molecular Weight875.28 g/mol
Exact Mass874.85
IUPAC Name2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1ccc(S(=O)(=O)[O-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H27I3O7S/c28-18-9-20(25(30)22(29)10-18)26(32)36-5-1-2-24(31)37-19-3-4-23(38(33,34)35)21(11-19)27-12-15-6-16(13-27)8-17(7-15)14-27/h3-4,9-11,15-17H,1-2,5-8,12-14H2,(H,33,34,35)/p-1
InChIKeyHSQGLAPIQFRHHG-UHFFFAOYSA-M
XLogP6.41
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.28
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
CID 153471677
[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
CID 170394499
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170530987
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
4-[2-(2,3,4,5-tetraiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531246
3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate
CID 153471770
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
The IUPAC name of 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate (CID 170531389) is 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate.
What is the SMILES notation for 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
The canonical SMILES for 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate is O=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1ccc(S(=O)(=O)[O-])c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
The InChIKey is HSQGLAPIQFRHHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27I3O7S/c28-18-9-20(25(30)22(29)10-18)26(32)36-5-1-2-24(31)37-19-3-4-23(38(33,34)35)21(11-19)27-12-15-6-16(13-27)8-17(7-15)14-27/h3-4,9-11,15-17H,1-2,5-8,12-14H2,(H,33,34,35)/p-1.
What are the key properties of 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate has a molecular weight of 875.28 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate is sourced from PubChem (CID 170531389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).