methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate

C14H28O13S3 — CID 89137245

IUPACmethyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate
SMILESCOC(=O)COCC(CCOS(C)(=O)=O)(CCOS(C)(=O)=O)COCOS(C)(=O)=O
InChIInChI=1S/C14H28O13S3/c1-22-13(15)9-23-10-14(5-7-25-28(2,16)17,6-8-26-29(3,18)19)11-24-12-27-30(4,20)21/h5-12H2,1-4H3
InChIKeyKBFCHZIPTVGVJO-UHFFFAOYSA-N
MW500.57 g/mol
LogP-1.15
Rot. Bonds17

About methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate

methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate (PubChem CID 89137245) has the molecular formula C14H28O13S3 and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate
PubChem CID89137245
Molecular FormulaC14H28O13S3
Molecular Weight500.57 g/mol
Exact Mass500.07
IUPAC Namemethyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate
SMILESCOC(=O)COCC(CCOS(C)(=O)=O)(CCOS(C)(=O)=O)COCOS(C)(=O)=O
InChIInChI=1S/C14H28O13S3/c1-22-13(15)9-23-10-14(5-7-25-28(2,16)17,6-8-26-29(3,18)19)11-24-12-27-30(4,20)21/h5-12H2,1-4H3
InChIKeyKBFCHZIPTVGVJO-UHFFFAOYSA-N
XLogP-1.15
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate?
The IUPAC name of methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate (CID 89137245) is methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate.
What is the SMILES notation for methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate?
The canonical SMILES for methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate is COC(=O)COCC(CCOS(C)(=O)=O)(CCOS(C)(=O)=O)COCOS(C)(=O)=O.
What is the InChIKey of methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate?
The InChIKey is KBFCHZIPTVGVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O13S3/c1-22-13(15)9-23-10-14(5-7-25-28(2,16)17,6-8-26-29(3,18)19)11-24-12-27-30(4,20)21/h5-12H2,1-4H3.
What are the key properties of methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate?
methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate has a molecular weight of 500.57 g/mol, XLogP of -1.15, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methylsulfonyloxy-2-(2-methylsulfonyloxyethyl)-2-(methylsulfonyloxymethoxymethyl)butoxy]acetate is sourced from PubChem (CID 89137245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).