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

C20H20INO7S — CID 18984917

IUPAC2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCOC1CC2Oc3c(OCC(=O)O)cccc3C2C1NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C20H20INO7S/c1-27-16-9-15-18(13-3-2-4-14(20(13)29-15)28-10-17(23)24)19(16)22-30(25,26)12-7-5-11(21)6-8-12/h2-8,15-16,18-19,22H,9-10H2,1H3,(H,23,24)
InChIKeyPOIDCNMEVVTTBZ-UHFFFAOYSA-N
MW545.35 g/mol
LogP2.37
Rot. Bonds7

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

2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18984917) has the molecular formula C20H20INO7S and a molecular weight of 545.35 g/mol. Its IUPAC name is 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18984917
Molecular FormulaC20H20INO7S
Molecular Weight545.35 g/mol
Exact Mass545.00
IUPAC Name2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCOC1CC2Oc3c(OCC(=O)O)cccc3C2C1NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C20H20INO7S/c1-27-16-9-15-18(13-3-2-4-14(20(13)29-15)28-10-17(23)24)19(16)22-30(25,26)12-7-5-11(21)6-8-12/h2-8,15-16,18-19,22H,9-10H2,1H3,(H,23,24)
InChIKeyPOIDCNMEVVTTBZ-UHFFFAOYSA-N
XLogP2.37
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18984917) is 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is COC1CC2Oc3c(OCC(=O)O)cccc3C2C1NS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is POIDCNMEVVTTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO7S/c1-27-16-9-15-18(13-3-2-4-14(20(13)29-15)28-10-17(23)24)19(16)22-30(25,26)12-7-5-11(21)6-8-12/h2-8,15-16,18-19,22H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 545.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18984917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).