(2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate

C9H8Br2NO4S- — CID 2308770

IUPAC(2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate
SMILESNS(=O)(=O)c1ccc([C@H](Br)[C@@H](Br)C(=O)[O-])cc1
InChIInChI=1S/C9H9Br2NO4S/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)17(12,15)16/h1-4,7-8H,(H,13,14)(H2,12,15,16)/p-1/t7-,8+/m0/s1
InChIKeyKUCSFQWMWYJPJA-JGVFFNPUSA-M
MW386.04 g/mol
LogP0.28
Rot. Bonds4

About (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate

(2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate (PubChem CID 2308770) has the molecular formula C9H8Br2NO4S- and a molecular weight of 386.04 g/mol. Its IUPAC name is (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate.

Molecular Properties

Compound Name(2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate
PubChem CID2308770
Molecular FormulaC9H8Br2NO4S-
Molecular Weight386.04 g/mol
Exact Mass383.85
IUPAC Name(2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate
SMILESNS(=O)(=O)c1ccc([C@H](Br)[C@@H](Br)C(=O)[O-])cc1
InChIInChI=1S/C9H9Br2NO4S/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)17(12,15)16/h1-4,7-8H,(H,13,14)(H2,12,15,16)/p-1/t7-,8+/m0/s1
InChIKeyKUCSFQWMWYJPJA-JGVFFNPUSA-M
XLogP0.28
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate?
The IUPAC name of (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate (CID 2308770) is (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate?
The canonical SMILES for (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate is NS(=O)(=O)c1ccc([C@H](Br)[C@@H](Br)C(=O)[O-])cc1.
What is the InChIKey of (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate?
The InChIKey is KUCSFQWMWYJPJA-JGVFFNPUSA-M. The full InChI is InChI=1S/C9H9Br2NO4S/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)17(12,15)16/h1-4,7-8H,(H,13,14)(H2,12,15,16)/p-1/t7-,8+/m0/s1.
What are the key properties of (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate?
(2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate has a molecular weight of 386.04 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate is sourced from PubChem (CID 2308770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).