(2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol

C25H29AsO6S — CID 173216665

IUPAC(2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol
SMILESCOc1ccc(S(=O)(=O)c2ccc(C[C@@H](CO)[AsH]C[C@@H](O)COc3ccccc3)cc2)cc1
InChIInChI=1S/C25H29AsO6S/c1-31-22-9-13-25(14-10-22)33(29,30)24-11-7-19(8-12-24)15-20(17-27)26-16-21(28)18-32-23-5-3-2-4-6-23/h2-14,20-21,26-28H,15-18H2,1H3/t20-,21+/m0/s1
InChIKeyJUYYJMXTGJBZHX-LEWJYISDSA-N
MW532.49 g/mol
LogP3.15
Rot. Bonds12

About (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol

(2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol (PubChem CID 173216665) has the molecular formula C25H29AsO6S and a molecular weight of 532.49 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol
PubChem CID173216665
Molecular FormulaC25H29AsO6S
Molecular Weight532.49 g/mol
Exact Mass532.09
IUPAC Name(2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol
SMILESCOc1ccc(S(=O)(=O)c2ccc(C[C@@H](CO)[AsH]C[C@@H](O)COc3ccccc3)cc2)cc1
InChIInChI=1S/C25H29AsO6S/c1-31-22-9-13-25(14-10-22)33(29,30)24-11-7-19(8-12-24)15-20(17-27)26-16-21(28)18-32-23-5-3-2-4-6-23/h2-14,20-21,26-28H,15-18H2,1H3/t20-,21+/m0/s1
InChIKeyJUYYJMXTGJBZHX-LEWJYISDSA-N
XLogP3.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol?
The IUPAC name of (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol (CID 173216665) is (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol?
The canonical SMILES for (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol is COc1ccc(S(=O)(=O)c2ccc(C[C@@H](CO)[AsH]C[C@@H](O)COc3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol?
The InChIKey is JUYYJMXTGJBZHX-LEWJYISDSA-N. The full InChI is InChI=1S/C25H29AsO6S/c1-31-22-9-13-25(14-10-22)33(29,30)24-11-7-19(8-12-24)15-20(17-27)26-16-21(28)18-32-23-5-3-2-4-6-23/h2-14,20-21,26-28H,15-18H2,1H3/t20-,21+/m0/s1.
What are the key properties of (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol?
(2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol has a molecular weight of 532.49 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-hydroxy-3-phenoxypropyl]arsanyl-3-[4-(4-methoxyphenyl)sulfonylphenyl]propan-1-ol is sourced from PubChem (CID 173216665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).