Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate

C₃₆H₅₂ClNaO₁₈S₄ — CID 158868051

About Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate

Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate (PubChem CID 158868051) has the molecular formula C₃₆H₅₂ClNaO₁₈S₄ and a molecular weight of 959.50 g/mol. Its IUPAC name is sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate.

Molecular Properties

• Compound Name: Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
• PubChem CID: 158868051
• Molecular Formula: C₃₆H₅₂ClNaO₁₈S₄
• Molecular Weight: 959.50 g/mol
• Exact Mass: 958.16
• IUPAC Name: sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
• SMILES: COCCOC(=O)OCC(C)(CO)C(=O)OCc1ccc(CCl)cc1.COCCOC(=O)OCC(C)(CO)C(=O)OCc1ccc(CSS(C)(=O)=O)cc1.CS(=O)([O-])=S.[Na+]
• InChI: InChI=1S/C18H26O9S2.C17H23ClO7.CH4O2S2.Na/c1-18(12-19,13-27-17(21)25-9-8-24-2)16(20)26-10-14-4-6-15(7-5-14)11-28-29(3,22)23;1-17(11-19,12-25-16(21)23-8-7-22-2)15(20)24-10-14-5-3-13(9-18)4-6-14;1-5(2,3)4;/h4-7,19H,8-13H2,1-3H3;3-6,19H,7-12H2,1-2H3;1H3,(H,2,3,4);/q;;;+1/p-1
• InChIKey: AFBKJADNMYVGKJ-UHFFFAOYSA-M
• XLogP: 0.48
• TPSA: 256.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.50
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

The IUPAC name of Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate (CID 158868051) is sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate.

What is the SMILES notation for Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

The canonical SMILES for Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate is COCCOC(=O)OCC(C)(CO)C(=O)OCc1ccc(CCl)cc1.COCCOC(=O)OCC(C)(CO)C(=O)OCc1ccc(CSS(C)(=O)=O)cc1.CS(=O)([O-])=S.[Na+].

What is the InChIKey of Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

The InChIKey is AFBKJADNMYVGKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O9S2.C17H23ClO7.CH4O2S2.Na/c1-18(12-19,13-27-17(21)25-9-8-24-2)16(20)26-10-14-4-6-15(7-5-14)11-28-29(3,22)23;1-17(11-19,12-25-16(21)23-8-7-22-2)15(20)24-10-14-5-3-13(9-18)4-6-14;1-5(2,3)4;/h4-7,19H,8-13H2,1-3H3;3-6,19H,7-12H2,1-2H3;1H3,(H,2,3,4);/q;;;+1/p-1.

What are the key properties of Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate has a molecular weight of 959.50 g/mol, XLogP of 0.48, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate is sourced from PubChem (CID 158868051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158868051 — identifiers, structure, computed properties (public domain)

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