2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid

C18H18I4O5S — CID 177131934

IUPAC2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid
SMILESO=C(Cc1c(I)c(I)c(I)c(I)c1S(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H18I4O5S/c19-13-11(17(28(24,25)26)16(22)15(21)14(13)20)4-12(23)27-18-5-8-1-9(6-18)3-10(2-8)7-18/h8-10H,1-7H2,(H,24,25,26)
InChIKeySNFYRLKNCBXNDD-UHFFFAOYSA-N
MW854.02 g/mol
LogP5.41
Rot. Bonds4

About 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid

2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid (PubChem CID 177131934) has the molecular formula C18H18I4O5S and a molecular weight of 854.02 g/mol. Its IUPAC name is 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid
PubChem CID177131934
Molecular FormulaC18H18I4O5S
Molecular Weight854.02 g/mol
Exact Mass853.71
IUPAC Name2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid
SMILESO=C(Cc1c(I)c(I)c(I)c(I)c1S(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H18I4O5S/c19-13-11(17(28(24,25)26)16(22)15(21)14(13)20)4-12(23)27-18-5-8-1-9(6-18)3-10(2-8)7-18/h8-10H,1-7H2,(H,24,25,26)
InChIKeySNFYRLKNCBXNDD-UHFFFAOYSA-N
XLogP5.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.02
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid?
The IUPAC name of 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid (CID 177131934) is 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid.
What is the SMILES notation for 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid?
The canonical SMILES for 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid is O=C(Cc1c(I)c(I)c(I)c(I)c1S(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid?
The InChIKey is SNFYRLKNCBXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18I4O5S/c19-13-11(17(28(24,25)26)16(22)15(21)14(13)20)4-12(23)27-18-5-8-1-9(6-18)3-10(2-8)7-18/h8-10H,1-7H2,(H,24,25,26).
What are the key properties of 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid?
2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid has a molecular weight of 854.02 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid is sourced from PubChem (CID 177131934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).