tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate

C10H20O6S2 — CID 116662472

IUPACtert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H20O6S2/c1-10(2,3)16-9(11)5-6-18(14,15)8-7-17(4,12)13/h5-8H2,1-4H3
InChIKeyFNUHHDLXFDTWMT-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.18
Rot. Bonds6

About tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate

tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate (PubChem CID 116662472) has the molecular formula C10H20O6S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
PubChem CID116662472
Molecular FormulaC10H20O6S2
Molecular Weight300.40 g/mol
Exact Mass300.07
IUPAC Nametert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H20O6S2/c1-10(2,3)16-9(11)5-6-18(14,15)8-7-17(4,12)13/h5-8H2,1-4H3
InChIKeyFNUHHDLXFDTWMT-UHFFFAOYSA-N
XLogP0.18
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-thiophen-2-ylsulfonylpropanoate
CID 116662446
tert-butyl 3-cyclohexylsulfonylpropanoate
CID 116662463
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
tert-butyl 6-sulfamoylhexanoate
CID 167520974
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
methyl 3-ethylsulfonylpropanoate
CID 19377555
tert-butyl carbamate;1-methylsulfonylpropane
CID 174621331
tert-butyl 2-[methyl(methylsulfonylmethyl)amino]acetate
CID 146649341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate?
The IUPAC name of tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate (CID 116662472) is tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate?
The canonical SMILES for tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate is CC(C)(C)OC(=O)CCS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate?
The InChIKey is FNUHHDLXFDTWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6S2/c1-10(2,3)16-9(11)5-6-18(14,15)8-7-17(4,12)13/h5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate?
tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate has a molecular weight of 300.40 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate is sourced from PubChem (CID 116662472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).