methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate

C10H12BrNO4S — CID 113335433

IUPACmethyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO4S/c1-16-10(13)6-17(14,15)5-7-2-3-8(11)9(12)4-7/h2-4H,5-6,12H2,1H3
InChIKeyMESHQUXPIBTOLI-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.12
Rot. Bonds4

About methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate

methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate (PubChem CID 113335433) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
PubChem CID113335433
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namemethyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO4S/c1-16-10(13)6-17(14,15)5-7-2-3-8(11)9(12)4-7/h2-4H,5-6,12H2,1H3
InChIKeyMESHQUXPIBTOLI-UHFFFAOYSA-N
XLogP1.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate?
The IUPAC name of methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate (CID 113335433) is methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate is COC(=O)CS(=O)(=O)Cc1ccc(Br)c(N)c1.
What is the InChIKey of methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate?
The InChIKey is MESHQUXPIBTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-16-10(13)6-17(14,15)5-7-2-3-8(11)9(12)4-7/h2-4H,5-6,12H2,1H3.
What are the key properties of methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate?
methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate has a molecular weight of 322.18 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 113335433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).