2-amino-4-(bromomethylsulfonyl)phenol

C7H8BrNO3S — CID 163568210

IUPAC2-amino-4-(bromomethylsulfonyl)phenol
SMILESNc1cc(S(=O)(=O)CBr)ccc1O
InChIInChI=1S/C7H8BrNO3S/c8-4-13(11,12)5-1-2-7(10)6(9)3-5/h1-3,10H,4,9H2
InChIKeyFXACQWASYFDMET-UHFFFAOYSA-N
MW266.12 g/mol
LogP1.10
Rot. Bonds2

About 2-amino-4-(bromomethylsulfonyl)phenol

2-amino-4-(bromomethylsulfonyl)phenol (PubChem CID 163568210) has the molecular formula C7H8BrNO3S and a molecular weight of 266.12 g/mol. Its IUPAC name is 2-amino-4-(bromomethylsulfonyl)phenol.

Molecular Properties

Compound Name2-amino-4-(bromomethylsulfonyl)phenol
PubChem CID163568210
Molecular FormulaC7H8BrNO3S
Molecular Weight266.12 g/mol
Exact Mass264.94
IUPAC Name2-amino-4-(bromomethylsulfonyl)phenol
SMILESNc1cc(S(=O)(=O)CBr)ccc1O
InChIInChI=1S/C7H8BrNO3S/c8-4-13(11,12)5-1-2-7(10)6(9)3-5/h1-3,10H,4,9H2
InChIKeyFXACQWASYFDMET-UHFFFAOYSA-N
XLogP1.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 51.10
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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(bromomethylsulfonyl)phenol?
The IUPAC name of 2-amino-4-(bromomethylsulfonyl)phenol (CID 163568210) is 2-amino-4-(bromomethylsulfonyl)phenol.
What is the SMILES notation for 2-amino-4-(bromomethylsulfonyl)phenol?
The canonical SMILES for 2-amino-4-(bromomethylsulfonyl)phenol is Nc1cc(S(=O)(=O)CBr)ccc1O.
What is the InChIKey of 2-amino-4-(bromomethylsulfonyl)phenol?
The InChIKey is FXACQWASYFDMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3S/c8-4-13(11,12)5-1-2-7(10)6(9)3-5/h1-3,10H,4,9H2.
What are the key properties of 2-amino-4-(bromomethylsulfonyl)phenol?
2-amino-4-(bromomethylsulfonyl)phenol has a molecular weight of 266.12 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(bromomethylsulfonyl)phenol is sourced from PubChem (CID 163568210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).