1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole

C27H19FINO3S — CID 135322268

IUPAC1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(F)cc2)c(I)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C27H19FINO3S/c28-21-16-14-20(15-17-21)27-26(29)25-23(30(27)34(31,32)22-10-5-2-6-11-22)12-7-13-24(25)33-18-19-8-3-1-4-9-19/h1-17H,18H2
InChIKeyQFPASZFMAAUMOU-UHFFFAOYSA-N
MW583.42 g/mol
LogP6.87
Rot. Bonds6

About 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole

1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole (PubChem CID 135322268) has the molecular formula C27H19FINO3S and a molecular weight of 583.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole
PubChem CID135322268
Molecular FormulaC27H19FINO3S
Molecular Weight583.42 g/mol
Exact Mass583.01
IUPAC Name1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(F)cc2)c(I)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C27H19FINO3S/c28-21-16-14-20(15-17-21)27-26(29)25-23(30(27)34(31,32)22-10-5-2-6-11-22)12-7-13-24(25)33-18-19-8-3-1-4-9-19/h1-17H,18H2
InChIKeyQFPASZFMAAUMOU-UHFFFAOYSA-N
XLogP6.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.42
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole?
The IUPAC name of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole (CID 135322268) is 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole?
The canonical SMILES for 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole is O=S(=O)(c1ccccc1)n1c(-c2ccc(F)cc2)c(I)c2c(OCc3ccccc3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole?
The InChIKey is QFPASZFMAAUMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FINO3S/c28-21-16-14-20(15-17-21)27-26(29)25-23(30(27)34(31,32)22-10-5-2-6-11-22)12-7-13-24(25)33-18-19-8-3-1-4-9-19/h1-17H,18H2.
What are the key properties of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole?
1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole has a molecular weight of 583.42 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindole is sourced from PubChem (CID 135322268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).