4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol

C10H14FNO3S — CID 117370179

IUPAC4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol
SMILESCS(=O)(=O)c1c(O)ccc(CCCN)c1F
InChIInChI=1S/C10H14FNO3S/c1-16(14,15)10-8(13)5-4-7(9(10)11)3-2-6-12/h4-5,13H,2-3,6,12H2,1H3
InChIKeyWYQBDUTUWPJEPB-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.83
Rot. Bonds4

About 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol

4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol (PubChem CID 117370179) has the molecular formula C10H14FNO3S and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol
PubChem CID117370179
Molecular FormulaC10H14FNO3S
Molecular Weight247.29 g/mol
Exact Mass247.07
IUPAC Name4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol
SMILESCS(=O)(=O)c1c(O)ccc(CCCN)c1F
InChIInChI=1S/C10H14FNO3S/c1-16(14,15)10-8(13)5-4-7(9(10)11)3-2-6-12/h4-5,13H,2-3,6,12H2,1H3
InChIKeyWYQBDUTUWPJEPB-UHFFFAOYSA-N
XLogP0.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol?
The IUPAC name of 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol (CID 117370179) is 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol.
What is the SMILES notation for 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol?
The canonical SMILES for 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol is CS(=O)(=O)c1c(O)ccc(CCCN)c1F.
What is the InChIKey of 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol?
The InChIKey is WYQBDUTUWPJEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3S/c1-16(14,15)10-8(13)5-4-7(9(10)11)3-2-6-12/h4-5,13H,2-3,6,12H2,1H3.
What are the key properties of 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol?
4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol has a molecular weight of 247.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-fluoro-2-methylsulfonylphenol is sourced from PubChem (CID 117370179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).