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

C10H14FNO3S — CID 11673206

IUPAC3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ccc(F)cc1
InChIInChI=1S/C10H14FNO3S/c11-10-4-2-9(3-5-10)8-12-6-1-7-16(13,14)15/h2-5,12H,1,6-8H2,(H,13,14,15)
InChIKeyUMJVFUYQVVGDOA-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.19
Rot. Bonds6

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

3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid (PubChem CID 11673206) has the molecular formula C10H14FNO3S and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
PubChem CID11673206
Molecular FormulaC10H14FNO3S
Molecular Weight247.29 g/mol
Exact Mass247.07
IUPAC Name3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ccc(F)cc1
InChIInChI=1S/C10H14FNO3S/c11-10-4-2-9(3-5-10)8-12-6-1-7-16(13,14)15/h2-5,12H,1,6-8H2,(H,13,14,15)
InChIKeyUMJVFUYQVVGDOA-UHFFFAOYSA-N
XLogP1.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.19
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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Related Compounds

3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
N-[(4-fluorophenyl)methyl]-4-iodobutan-1-amine
CID 106844450
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
CID 106723077
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014
5-[(4-fluorophenyl)methylamino]pentan-2-ol
CID 107267828
N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
CID 17078916

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid (CID 11673206) is 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid?
The InChIKey is UMJVFUYQVVGDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3S/c11-10-4-2-9(3-5-10)8-12-6-1-7-16(13,14)15/h2-5,12H,1,6-8H2,(H,13,14,15).
What are the key properties of 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid?
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid has a molecular weight of 247.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 11673206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).