3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid

C22H31FNO3PS — CID 90218225

IUPAC3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1cc(CNCCCP(=O)(O)O)ccc1SCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H31FNO3PS/c1-18-16-20(17-24-13-5-14-28(25,26)27)9-12-22(18)29-15-4-2-3-6-19-7-10-21(23)11-8-19/h7-12,16,24H,2-6,13-15,17H2,1H3,(H2,25,26,27)
InChIKeyHUFWKUKUESHKCL-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.30
Rot. Bonds13

About 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid

3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid (PubChem CID 90218225) has the molecular formula C22H31FNO3PS and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
PubChem CID90218225
Molecular FormulaC22H31FNO3PS
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1cc(CNCCCP(=O)(O)O)ccc1SCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H31FNO3PS/c1-18-16-20(17-24-13-5-14-28(25,26)27)9-12-22(18)29-15-4-2-3-6-19-7-10-21(23)11-8-19/h7-12,16,24H,2-6,13-15,17H2,1H3,(H2,25,26,27)
InChIKeyHUFWKUKUESHKCL-UHFFFAOYSA-N
XLogP5.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid (CID 90218225) is 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid is Cc1cc(CNCCCP(=O)(O)O)ccc1SCCCCCc1ccc(F)cc1.
What is the InChIKey of 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The InChIKey is HUFWKUKUESHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FNO3PS/c1-18-16-20(17-24-13-5-14-28(25,26)27)9-12-22(18)29-15-4-2-3-6-19-7-10-21(23)11-8-19/h7-12,16,24H,2-6,13-15,17H2,1H3,(H2,25,26,27).
What are the key properties of 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid?
3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid has a molecular weight of 439.53 g/mol, XLogP of 5.30, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(4-fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).