3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid

C10H13BrFNO3S — CID 58691861

IUPAC3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFNO3S/c11-9-3-2-8(10(12)6-9)7-13-4-1-5-17(14,15)16/h2-3,6,13H,1,4-5,7H2,(H,14,15,16)
InChIKeyZCMBEGPUILAXKC-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.96
Rot. Bonds6

About 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid

3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid (PubChem CID 58691861) has the molecular formula C10H13BrFNO3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid
PubChem CID58691861
Molecular FormulaC10H13BrFNO3S
Molecular Weight326.19 g/mol
Exact Mass324.98
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFNO3S/c11-9-3-2-8(10(12)6-9)7-13-4-1-5-17(14,15)16/h2-3,6,13H,1,4-5,7H2,(H,14,15,16)
InChIKeyZCMBEGPUILAXKC-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid (CID 58691861) is 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid?
The InChIKey is ZCMBEGPUILAXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO3S/c11-9-3-2-8(10(12)6-9)7-13-4-1-5-17(14,15)16/h2-3,6,13H,1,4-5,7H2,(H,14,15,16).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid?
3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid has a molecular weight of 326.19 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 58691861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).