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

IUPACsodium;[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
SMILESCOCCOC(=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+]
InChIInChI=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
InChIKeyAFBKJADNMYVGKJ-UHFFFAOYSA-M
MW959.50 g/mol
LogP0.48
Rot. Bonds22

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 Namesodium;[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 CID158868051
Molecular FormulaC36H52ClNaO18S4
Molecular Weight959.50 g/mol
Exact Mass958.16
IUPAC Namesodium;[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
SMILESCOCCOC(=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+]
InChIInChI=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
InChIKeyAFBKJADNMYVGKJ-UHFFFAOYSA-M
XLogP0.48
TPSA256.85 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.50
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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'}

Analyze 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 with MolForge

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Related Compounds

3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
CID 140845629
[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid
CID 148779389
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 163775840
(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
CID 122222006
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092
3-chloropropyl 2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-(3-chloropropoxy)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoate;3-chloropropyl 2-[[2-[[3-(3-chloropropoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;ethane;sulfane
CID 161298844
fluoromethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
CID 130438606
1-(chloromethyl)-4-(2-methoxyethyl)benzene;[4-(2-methoxyethyl)phenyl]methanol
CID 67398400
ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472
[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747

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).