2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid

C34H37I3O7S — CID 170531376

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
SMILESCC(C)c1cc(OC(=O)C23CC4CC(CC(OC(=O)c5cc(I)cc(I)c5I)(C4)C2)C3)cc(C2CC3CCC2C3)c1S(=O)(=O)O
InChIInChI=1S/C34H37I3O7S/c1-17(2)24-10-23(11-26(30(24)45(40,41)42)25-7-18-3-4-21(25)6-18)43-32(39)33-12-19-5-20(13-33)15-34(14-19,16-33)44-31(38)27-8-22(35)9-28(36)29(27)37/h8-11,17-21,25H,3-7,12-16H2,1-2H3,(H,40,41,42)
InChIKeyKNJKYYLERZRALG-UHFFFAOYSA-N
MW970.44 g/mol
LogP8.88
Rot. Bonds7

About 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid

2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid (PubChem CID 170531376) has the molecular formula C34H37I3O7S and a molecular weight of 970.44 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
PubChem CID170531376
Molecular FormulaC34H37I3O7S
Molecular Weight970.44 g/mol
Exact Mass969.94
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
SMILESCC(C)c1cc(OC(=O)C23CC4CC(CC(OC(=O)c5cc(I)cc(I)c5I)(C4)C2)C3)cc(C2CC3CCC2C3)c1S(=O)(=O)O
InChIInChI=1S/C34H37I3O7S/c1-17(2)24-10-23(11-26(30(24)45(40,41)42)25-7-18-3-4-21(25)6-18)43-32(39)33-12-19-5-20(13-33)15-34(14-19,16-33)44-31(38)27-8-22(35)9-28(36)29(27)37/h8-11,17-21,25H,3-7,12-16H2,1-2H3,(H,40,41,42)
InChIKeyKNJKYYLERZRALG-UHFFFAOYSA-N
XLogP8.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.44
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid (CID 170531376) is 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid is CC(C)c1cc(OC(=O)C23CC4CC(CC(OC(=O)c5cc(I)cc(I)c5I)(C4)C2)C3)cc(C2CC3CCC2C3)c1S(=O)(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
The InChIKey is KNJKYYLERZRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37I3O7S/c1-17(2)24-10-23(11-26(30(24)45(40,41)42)25-7-18-3-4-21(25)6-18)43-32(39)33-12-19-5-20(13-33)15-34(14-19,16-33)44-31(38)27-8-22(35)9-28(36)29(27)37/h8-11,17-21,25H,3-7,12-16H2,1-2H3,(H,40,41,42).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid has a molecular weight of 970.44 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170531376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).