1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol

C9H11BrINO3S — CID 102550424

IUPAC1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(Br)(I)C(O)c1cccc(N)c1
InChIInChI=1S/C9H11BrINO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5,8,13H,12H2,1H3
InChIKeyMFJPRSOUPAQUJH-UHFFFAOYSA-N
MW420.07 g/mol
LogP1.83
Rot. Bonds3

About 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol

1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol (PubChem CID 102550424) has the molecular formula C9H11BrINO3S and a molecular weight of 420.07 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
PubChem CID102550424
Molecular FormulaC9H11BrINO3S
Molecular Weight420.07 g/mol
Exact Mass418.87
IUPAC Name1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(Br)(I)C(O)c1cccc(N)c1
InChIInChI=1S/C9H11BrINO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5,8,13H,12H2,1H3
InChIKeyMFJPRSOUPAQUJH-UHFFFAOYSA-N
XLogP1.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.07
LogP ≤ 51.83
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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Related Compounds

2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol
CID 102550428
3-(1-amino-2-methylsulfonylbutyl)aniline
CID 102551020
1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
CID 102549711
2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol
CID 102550189
2-(3-aminophenyl)-3,3-dimethylbutanoic acid
CID 151643541
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 106591144
(2R)-2-(3-aminophenyl)-2-hydroxyacetamide
CID 129410054
2-(3-aminophenyl)propanoate
CID 71650577
3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol
CID 102551073
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
CID 102550503
2-(3-aminophenyl)-3-oxobutanoic acid
CID 141079800

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol?
The IUPAC name of 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol (CID 102550424) is 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol.
What is the SMILES notation for 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol?
The canonical SMILES for 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol is CS(=O)(=O)C(Br)(I)C(O)c1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol?
The InChIKey is MFJPRSOUPAQUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrINO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5,8,13H,12H2,1H3.
What are the key properties of 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol?
1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol has a molecular weight of 420.07 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol is sourced from PubChem (CID 102550424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).