(3-aminophenyl) bromomethanesulfonate

C7H8BrNO3S — CID 154200053

IUPAC(3-aminophenyl) bromomethanesulfonate
SMILESNc1cccc(OS(=O)(=O)CBr)c1
InChIInChI=1S/C7H8BrNO3S/c8-5-13(10,11)12-7-3-1-2-6(9)4-7/h1-4H,5,9H2
InChIKeyIQXPDYBICXCYKZ-UHFFFAOYSA-N
MW266.12 g/mol
LogP1.33
Rot. Bonds3

About (3-aminophenyl) bromomethanesulfonate

(3-aminophenyl) bromomethanesulfonate (PubChem CID 154200053) has the molecular formula C7H8BrNO3S and a molecular weight of 266.12 g/mol. Its IUPAC name is (3-aminophenyl) bromomethanesulfonate.

Molecular Properties

Compound Name(3-aminophenyl) bromomethanesulfonate
PubChem CID154200053
Molecular FormulaC7H8BrNO3S
Molecular Weight266.12 g/mol
Exact Mass264.94
IUPAC Name(3-aminophenyl) bromomethanesulfonate
SMILESNc1cccc(OS(=O)(=O)CBr)c1
InChIInChI=1S/C7H8BrNO3S/c8-5-13(10,11)12-7-3-1-2-6(9)4-7/h1-4H,5,9H2
InChIKeyIQXPDYBICXCYKZ-UHFFFAOYSA-N
XLogP1.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl) bromomethanesulfonate?
The IUPAC name of (3-aminophenyl) bromomethanesulfonate (CID 154200053) is (3-aminophenyl) bromomethanesulfonate.
What is the SMILES notation for (3-aminophenyl) bromomethanesulfonate?
The canonical SMILES for (3-aminophenyl) bromomethanesulfonate is Nc1cccc(OS(=O)(=O)CBr)c1.
What is the InChIKey of (3-aminophenyl) bromomethanesulfonate?
The InChIKey is IQXPDYBICXCYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3S/c8-5-13(10,11)12-7-3-1-2-6(9)4-7/h1-4H,5,9H2.
What are the key properties of (3-aminophenyl) bromomethanesulfonate?
(3-aminophenyl) bromomethanesulfonate has a molecular weight of 266.12 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl) bromomethanesulfonate is sourced from PubChem (CID 154200053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).