2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol

C24H24ClFNO3PS — CID 66735917

IUPAC2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP=O)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C24H24ClFNO3PS/c1-16-2-6-19(7-3-16)32-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-30-31-29/h2-9,12-13,28H,10-11,14-15,27H2,1H3
InChIKeyDFMBLRRHRDYFKD-UHFFFAOYSA-N
MW491.95 g/mol
LogP6.45
Rot. Bonds10

About 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol

2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol (PubChem CID 66735917) has the molecular formula C24H24ClFNO3PS and a molecular weight of 491.95 g/mol. Its IUPAC name is 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
PubChem CID66735917
Molecular FormulaC24H24ClFNO3PS
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP=O)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C24H24ClFNO3PS/c1-16-2-6-19(7-3-16)32-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-30-31-29/h2-9,12-13,28H,10-11,14-15,27H2,1H3
InChIKeyDFMBLRRHRDYFKD-UHFFFAOYSA-N
XLogP6.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The IUPAC name of 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol (CID 66735917) is 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The canonical SMILES for 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP=O)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The InChIKey is DFMBLRRHRDYFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFNO3PS/c1-16-2-6-19(7-3-16)32-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-30-31-29/h2-9,12-13,28H,10-11,14-15,27H2,1H3.
What are the key properties of 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol has a molecular weight of 491.95 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol is sourced from PubChem (CID 66735917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).