sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide

C47H78NaO25S6- — CID 158523261

IUPACsodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide
SMILESCC(C)(COS(=O)(=O)CCCS(C)(=O)=O)[C@@H](OCc1ccccc1)C(=O)O.CCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCC[S-](=O)=O.CCOC(=O)[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCS(C)(=O)=O.[Na+].[OH-]
InChIInChI=1S/C19H30O8S2.C17H26O8S2.C11H21O8S2.Na.H2O/c1-5-25-18(20)17(26-14-16-10-7-6-8-11-16)19(2,3)15-27-29(23,24)13-9-12-28(4,21)22;1-17(2,13-25-27(22,23)11-7-10-26(3,20)21)15(16(18)19)24-12-14-8-5-4-6-9-14;1-4-18-10(13)9(12)11(2,3)8-19-21(16,17)7-5-6-20(14)15;;/h6-8,10-11,17H,5,9,12-15H2,1-4H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,19);9,12H,4-8H2,1-3H3;;1H2/q;;-1;+1;/p-1/t17-;15-;9-;;/m000../s1
InChIKeyBQAHRLWLUAJGEF-PWDHLCGNSA-M
MW1258.51 g/mol
LogP0.22
Rot. Bonds35

About sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide

sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide (PubChem CID 158523261) has the molecular formula C47H78NaO25S6- and a molecular weight of 1258.51 g/mol. Its IUPAC name is sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide.

Molecular Properties

Compound Namesodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide
PubChem CID158523261
Molecular FormulaC47H78NaO25S6-
Molecular Weight1258.51 g/mol
Exact Mass1257.31
IUPAC Namesodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide
SMILESCC(C)(COS(=O)(=O)CCCS(C)(=O)=O)[C@@H](OCc1ccccc1)C(=O)O.CCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCC[S-](=O)=O.CCOC(=O)[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCS(C)(=O)=O.[Na+].[OH-]
InChIInChI=1S/C19H30O8S2.C17H26O8S2.C11H21O8S2.Na.H2O/c1-5-25-18(20)17(26-14-16-10-7-6-8-11-16)19(2,3)15-27-29(23,24)13-9-12-28(4,21)22;1-17(2,13-25-27(22,23)11-7-10-26(3,20)21)15(16(18)19)24-12-14-8-5-4-6-9-14;1-4-18-10(13)9(12)11(2,3)8-19-21(16,17)7-5-6-20(14)15;;/h6-8,10-11,17H,5,9,12-15H2,1-4H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,19);9,12H,4-8H2,1-3H3;;1H2/q;;-1;+1;/p-1/t17-;15-;9-;;/m000../s1
InChIKeyBQAHRLWLUAJGEF-PWDHLCGNSA-M
XLogP0.22
TPSA391.12 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.51
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide with MolForge

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Related Compounds

3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
CID 88862860
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid
CID 87207574
2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 87366741
(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 87365726
benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
CID 25226464
bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
CID 123495976
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 123879019
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
diethyl 3-phenylmethoxypentanedioate
CID 73212048

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide?
The IUPAC name of sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide (CID 158523261) is sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide.
What is the SMILES notation for sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide?
The canonical SMILES for sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide is CC(C)(COS(=O)(=O)CCCS(C)(=O)=O)[C@@H](OCc1ccccc1)C(=O)O.CCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCC[S-](=O)=O.CCOC(=O)[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCS(C)(=O)=O.[Na+].[OH-].
What is the InChIKey of sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide?
The InChIKey is BQAHRLWLUAJGEF-PWDHLCGNSA-M. The full InChI is InChI=1S/C19H30O8S2.C17H26O8S2.C11H21O8S2.Na.H2O/c1-5-25-18(20)17(26-14-16-10-7-6-8-11-16)19(2,3)15-27-29(23,24)13-9-12-28(4,21)22;1-17(2,13-25-27(22,23)11-7-10-26(3,20)21)15(16(18)19)24-12-14-8-5-4-6-9-14;1-4-18-10(13)9(12)11(2,3)8-19-21(16,17)7-5-6-20(14)15;;/h6-8,10-11,17H,5,9,12-15H2,1-4H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,19);9,12H,4-8H2,1-3H3;;1H2/q;;-1;+1;/p-1/t17-;15-;9-;;/m000../s1.
What are the key properties of sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide?
sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide has a molecular weight of 1258.51 g/mol, XLogP of 0.22, 35 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide is sourced from PubChem (CID 158523261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).