1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one

C10H12BrNO3S — CID 104522560

IUPAC1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1ccc(N)cc1Br)S(C)(=O)=O
InChIInChI=1S/C10H12BrNO3S/c1-6(16(2,14)15)10(13)8-4-3-7(12)5-9(8)11/h3-6H,12H2,1-2H3
InChIKeyOCAMSYMEJPWDAO-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.65
Rot. Bonds3

About 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one

1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one (PubChem CID 104522560) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one
PubChem CID104522560
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1ccc(N)cc1Br)S(C)(=O)=O
InChIInChI=1S/C10H12BrNO3S/c1-6(16(2,14)15)10(13)8-4-3-7(12)5-9(8)11/h3-6H,12H2,1-2H3
InChIKeyOCAMSYMEJPWDAO-UHFFFAOYSA-N
XLogP1.65
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one (CID 104522560) is 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one is CC(C(=O)c1ccc(N)cc1Br)S(C)(=O)=O.
What is the InChIKey of 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one?
The InChIKey is OCAMSYMEJPWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-6(16(2,14)15)10(13)8-4-3-7(12)5-9(8)11/h3-6H,12H2,1-2H3.
What are the key properties of 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one?
1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one has a molecular weight of 306.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104522560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).