3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid

C20H20INO6S — CID 18985063

IUPAC3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccc(I)cc3)C21
InChIInChI=1S/C20H20INO6S/c21-12-5-7-13(8-6-12)29(26,27)22-19-15(23)10-16-18(19)14-3-1-2-11(20(14)28-16)4-9-17(24)25/h1-3,5-8,15-16,18-19,22-23H,4,9-10H2,(H,24,25)
InChIKeySNWOBWPPYXPDPA-UHFFFAOYSA-N
MW529.35 g/mol
LogP2.26
Rot. Bonds6

About 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid

3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (PubChem CID 18985063) has the molecular formula C20H20INO6S and a molecular weight of 529.35 g/mol. Its IUPAC name is 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
PubChem CID18985063
Molecular FormulaC20H20INO6S
Molecular Weight529.35 g/mol
Exact Mass529.01
IUPAC Name3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccc(I)cc3)C21
InChIInChI=1S/C20H20INO6S/c21-12-5-7-13(8-6-12)29(26,27)22-19-15(23)10-16-18(19)14-3-1-2-11(20(14)28-16)4-9-17(24)25/h1-3,5-8,15-16,18-19,22-23H,4,9-10H2,(H,24,25)
InChIKeySNWOBWPPYXPDPA-UHFFFAOYSA-N
XLogP2.26
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (CID 18985063) is 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is O=C(O)CCc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccc(I)cc3)C21.
What is the InChIKey of 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The InChIKey is SNWOBWPPYXPDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO6S/c21-12-5-7-13(8-6-12)29(26,27)22-19-15(23)10-16-18(19)14-3-1-2-11(20(14)28-16)4-9-17(24)25/h1-3,5-8,15-16,18-19,22-23H,4,9-10H2,(H,24,25).
What are the key properties of 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid has a molecular weight of 529.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 18985063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).