2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

C23H23FNO3PS — CID 66735911

IUPAC2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESNC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP=O
InChIInChI=1S/C23H23FNO3PS/c24-22-14-20(30-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-28-29-27/h1-11,14,26H,12-13,15-16,25H2
InChIKeyALFXOCKELIRNJE-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.49
Rot. Bonds10

About 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (PubChem CID 66735911) has the molecular formula C23H23FNO3PS and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
PubChem CID66735911
Molecular FormulaC23H23FNO3PS
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESNC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP=O
InChIInChI=1S/C23H23FNO3PS/c24-22-14-20(30-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-28-29-27/h1-11,14,26H,12-13,15-16,25H2
InChIKeyALFXOCKELIRNJE-UHFFFAOYSA-N
XLogP5.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46206103
2-Amino-4-(2''-fluoro-4''-phenylthiobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 46206105
2-Amino-4-[2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206106
2-Amino-4-[2''-fluoro-4''-(3-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206107
2-Amino-4-[3-chloro-2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206435
2-Amino-2-(2-(2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl)ethyl)propane-1,3-diol
CID 17751371
2-Amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
CID 24852155
2-Amino-2-{2-[4'-(4-ethylphenylthio)-2'-fluoro-biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852271
2-Amino-2-{2-[2'-fluoro-4'-(3-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852272
2-Amino-2-{2-[2'-fluoro-4'-(4-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852274
2-Amino-2-{2-[4'-(4-chlorophenylthio)-2'-fluorobiphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852275
2-Amino-2-{2-[2'-fluoro-4'-(4-trifluoromethylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852380

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The IUPAC name of 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (CID 66735911) is 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The canonical SMILES for 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is NC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP=O.
What is the InChIKey of 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The InChIKey is ALFXOCKELIRNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FNO3PS/c24-22-14-20(30-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-28-29-27/h1-11,14,26H,12-13,15-16,25H2.
What are the key properties of 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol has a molecular weight of 443.48 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is sourced from PubChem (CID 66735911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).