1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol

C9H12INO3S — CID 102550068

IUPAC1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(I)C(O)c1ccc(N)cc1
InChIInChI=1S/C9H12INO3S/c1-15(13,14)9(10)8(12)6-2-4-7(11)5-3-6/h2-5,8-9,12H,11H2,1H3
InChIKeyOFYPPZLAJPIEMA-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.11
Rot. Bonds3

About 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol

1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol (PubChem CID 102550068) has the molecular formula C9H12INO3S and a molecular weight of 341.17 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol
PubChem CID102550068
Molecular FormulaC9H12INO3S
Molecular Weight341.17 g/mol
Exact Mass340.96
IUPAC Name1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(I)C(O)c1ccc(N)cc1
InChIInChI=1S/C9H12INO3S/c1-15(13,14)9(10)8(12)6-2-4-7(11)5-3-6/h2-5,8-9,12H,11H2,1H3
InChIKeyOFYPPZLAJPIEMA-UHFFFAOYSA-N
XLogP1.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol?
The IUPAC name of 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol (CID 102550068) is 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol.
What is the SMILES notation for 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol?
The canonical SMILES for 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol is CS(=O)(=O)C(I)C(O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol?
The InChIKey is OFYPPZLAJPIEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO3S/c1-15(13,14)9(10)8(12)6-2-4-7(11)5-3-6/h2-5,8-9,12H,11H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol?
1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol has a molecular weight of 341.17 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol is sourced from PubChem (CID 102550068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).