4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid

C32H38I2O9S — CID 177131332

IUPAC4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(COC(=O)C12CC3CC(CC(C3)C1)C2)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H38I2O9S/c33-25-7-24(8-26(34)27(25)44(38,39)40)43-28(35)23(15-41-29(36)31-9-17-1-18(10-31)3-19(2-17)11-31)16-42-30(37)32-12-20-4-21(13-32)6-22(5-20)14-32/h7-8,17-23H,1-6,9-16H2,(H,38,39,40)
InChIKeySQMUOOCAVDZVCY-UHFFFAOYSA-N
MW852.52 g/mol
LogP6.18
Rot. Bonds9

About 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid

4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid (PubChem CID 177131332) has the molecular formula C32H38I2O9S and a molecular weight of 852.52 g/mol. Its IUPAC name is 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid
PubChem CID177131332
Molecular FormulaC32H38I2O9S
Molecular Weight852.52 g/mol
Exact Mass852.03
IUPAC Name4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(COC(=O)C12CC3CC(CC(C3)C1)C2)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H38I2O9S/c33-25-7-24(8-26(34)27(25)44(38,39)40)43-28(35)23(15-41-29(36)31-9-17-1-18(10-31)3-19(2-17)11-31)16-42-30(37)32-12-20-4-21(13-32)6-22(5-20)14-32/h7-8,17-23H,1-6,9-16H2,(H,38,39,40)
InChIKeySQMUOOCAVDZVCY-UHFFFAOYSA-N
XLogP6.18
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid?
The IUPAC name of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid (CID 177131332) is 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid.
What is the SMILES notation for 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid?
The canonical SMILES for 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(COC(=O)C12CC3CC(CC(C3)C1)C2)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid?
The InChIKey is SQMUOOCAVDZVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38I2O9S/c33-25-7-24(8-26(34)27(25)44(38,39)40)43-28(35)23(15-41-29(36)31-9-17-1-18(10-31)3-19(2-17)11-31)16-42-30(37)32-12-20-4-21(13-32)6-22(5-20)14-32/h7-8,17-23H,1-6,9-16H2,(H,38,39,40).
What are the key properties of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid?
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid has a molecular weight of 852.52 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid is sourced from PubChem (CID 177131332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).