3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid

C19H21I3O6S — CID 177131757

IUPAC3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid
SMILESO=C(OCCOc1c(I)cc(I)c(S(=O)(=O)O)c1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21I3O6S/c20-13-6-14(21)17(29(24,25)26)15(22)16(13)27-1-2-28-18(23)19-7-10-3-11(8-19)5-12(4-10)9-19/h6,10-12H,1-5,7-9H2,(H,24,25,26)
InChIKeyPPJGQNCPCVVBSN-UHFFFAOYSA-N
MW758.15 g/mol
LogP4.89
Rot. Bonds6

About 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid

3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid (PubChem CID 177131757) has the molecular formula C19H21I3O6S and a molecular weight of 758.15 g/mol. Its IUPAC name is 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid
PubChem CID177131757
Molecular FormulaC19H21I3O6S
Molecular Weight758.15 g/mol
Exact Mass757.82
IUPAC Name3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid
SMILESO=C(OCCOc1c(I)cc(I)c(S(=O)(=O)O)c1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21I3O6S/c20-13-6-14(21)17(29(24,25)26)15(22)16(13)27-1-2-28-18(23)19-7-10-3-11(8-19)5-12(4-10)9-19/h6,10-12H,1-5,7-9H2,(H,24,25,26)
InChIKeyPPJGQNCPCVVBSN-UHFFFAOYSA-N
XLogP4.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.15
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131332
3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate
CID 177131643
2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
CID 177131653
2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98513907
4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153454
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
CID 88856240
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
CID 153471795
1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
CID 176596798

Frequently Asked Questions

What is the IUPAC name of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?
The IUPAC name of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid (CID 177131757) is 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid.
What is the SMILES notation for 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?
The canonical SMILES for 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid is O=C(OCCOc1c(I)cc(I)c(S(=O)(=O)O)c1I)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?
The InChIKey is PPJGQNCPCVVBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21I3O6S/c20-13-6-14(21)17(29(24,25)26)15(22)16(13)27-1-2-28-18(23)19-7-10-3-11(8-19)5-12(4-10)9-19/h6,10-12H,1-5,7-9H2,(H,24,25,26).
What are the key properties of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?
3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid has a molecular weight of 758.15 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid is sourced from PubChem (CID 177131757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).