methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate

C11H22O6S2 — CID 113244355

IUPACmethyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O6S2/c1-9(8-10(12)17-5)18(13,14)6-7-19(15,16)11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyHVROIHFRZFEATK-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.57
Rot. Bonds6

About methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate

methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate (PubChem CID 113244355) has the molecular formula C11H22O6S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate
PubChem CID113244355
Molecular FormulaC11H22O6S2
Molecular Weight314.43 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O6S2/c1-9(8-10(12)17-5)18(13,14)6-7-19(15,16)11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyHVROIHFRZFEATK-UHFFFAOYSA-N
XLogP0.57
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate?
The IUPAC name of methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate (CID 113244355) is methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate.
What is the SMILES notation for methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate?
The canonical SMILES for methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate is COC(=O)CC(C)S(=O)(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate?
The InChIKey is HVROIHFRZFEATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6S2/c1-9(8-10(12)17-5)18(13,14)6-7-19(15,16)11(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate?
methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate has a molecular weight of 314.43 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate is sourced from PubChem (CID 113244355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).