[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid

C19H22ClF3NO4PS — CID 23094208

IUPAC[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
SMILESNC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c20-17-10-16(30-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-29(26,27)28/h1,4-7,9-10,25H,2-3,8,11-12,24H2,(H2,26,27,28)
InChIKeyWVUZHTMAOISOCS-UHFFFAOYSA-N
MW483.88 g/mol
LogP4.70
Rot. Bonds9

About [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid

[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid (PubChem CID 23094208) has the molecular formula C19H22ClF3NO4PS and a molecular weight of 483.88 g/mol. Its IUPAC name is [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid.

Molecular Properties

Compound Name[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
PubChem CID23094208
Molecular FormulaC19H22ClF3NO4PS
Molecular Weight483.88 g/mol
Exact Mass483.06
IUPAC Name[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
SMILESNC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c20-17-10-16(30-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-29(26,27)28/h1,4-7,9-10,25H,2-3,8,11-12,24H2,(H2,26,27,28)
InChIKeyWVUZHTMAOISOCS-UHFFFAOYSA-N
XLogP4.70
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid?
The IUPAC name of [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid (CID 23094208) is [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid.
What is the SMILES notation for [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid?
The canonical SMILES for [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid is NC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CP(=O)(O)O.
What is the InChIKey of [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid?
The InChIKey is WVUZHTMAOISOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3NO4PS/c20-17-10-16(30-15-5-1-4-14(9-15)19(21,22)23)7-6-13(17)3-2-8-18(24,11-25)12-29(26,27)28/h1,4-7,9-10,25H,2-3,8,11-12,24H2,(H2,26,27,28).
What are the key properties of [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid?
[2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid has a molecular weight of 483.88 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid is sourced from PubChem (CID 23094208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).