[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium

C25H21Cl2NO7PS+ — CID 154629198

About [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium

[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium (PubChem CID 154629198) has the molecular formula C25H21Cl2NO7PS+ and a molecular weight of 581.39 g/mol. Its IUPAC name is [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium.

Molecular Properties

• Compound Name: [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
• PubChem CID: 154629198
• Molecular Formula: C25H21Cl2NO7PS+
• Molecular Weight: 581.39 g/mol
• Exact Mass: 580.01
• IUPAC Name: [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(/C=C/[P+](=O)c3ccc(O)cc3)cc2Cl)C(=O)O)c1
• InChI: InChI=1S/C25H20Cl2NO7PS/c1-37(34,35)19-4-2-3-15(11-19)14-22(25(31)32)28-24(30)23-20(26)12-16(13-21(23)27)9-10-36(33)18-7-5-17(29)6-8-18/h2-13,22H,14H2,1H3,(H2-,28,29,30,31,32,33)/p+1/b10-9+/t22-/m0/s1
• InChIKey: IERYQUJJIHLHQI-CZQLGGELSA-O
• XLogP: 4.65
• TPSA: 137.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.39
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium?

The IUPAC name of [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium (CID 154629198) is [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium.

What is the SMILES notation for [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium?

The canonical SMILES for [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(/C=C/[P+](=O)c3ccc(O)cc3)cc2Cl)C(=O)O)c1.

What is the InChIKey of [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium?

The InChIKey is IERYQUJJIHLHQI-CZQLGGELSA-O. The full InChI is InChI=1S/C25H20Cl2NO7PS/c1-37(34,35)19-4-2-3-15(11-19)14-22(25(31)32)28-24(30)23-20(26)12-16(13-21(23)27)9-10-36(33)18-7-5-17(29)6-8-18/h2-13,22H,14H2,1H3,(H2-,28,29,30,31,32,33)/p+1/b10-9+/t22-/m0/s1.

What are the key properties of [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium?

[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium has a molecular weight of 581.39 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium is sourced from PubChem (CID 154629198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).