[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium

C26H28ClF2NO6PS+ — CID 162621590

About [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium

[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium (PubChem CID 162621590) has the molecular formula C26H28ClF2NO6PS+ and a molecular weight of 587.00 g/mol. Its IUPAC name is [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
• PubChem CID: 162621590
• Molecular Formula: C26H28ClF2NO6PS+
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.10
• IUPAC Name: [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
• SMILES: NC(CO)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(O)C(F)(F)O[P+](=O)O
• InChI: InChI=1S/C26H27ClF2NO6PS/c27-23-15-22(38-21-10-4-9-20(14-21)35-16-18-6-2-1-3-7-18)12-11-19(23)8-5-13-25(30,17-31)24(32)26(28,29)36-37(33)34/h1-4,6-7,9-12,14-15,24,31-32H,5,8,13,16-17,30H2/p+1
• InChIKey: AFKGCBHVDKSLLY-UHFFFAOYSA-O
• XLogP: 5.70
• TPSA: 122.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium?

The IUPAC name of [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium (CID 162621590) is [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium.

What is the SMILES notation for [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium?

The canonical SMILES for [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium is NC(CO)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(O)C(F)(F)O[P+](=O)O.

What is the InChIKey of [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium?

The InChIKey is AFKGCBHVDKSLLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27ClF2NO6PS/c27-23-15-22(38-21-10-4-9-20(14-21)35-16-18-6-2-1-3-7-18)12-11-19(23)8-5-13-25(30,17-31)24(32)26(28,29)36-37(33)34/h1-4,6-7,9-12,14-15,24,31-32H,5,8,13,16-17,30H2/p+1.

What are the key properties of [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium?

[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium has a molecular weight of 587.00 g/mol, XLogP of 5.70, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 162621590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).