ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate

C12H25NO4S — CID 167520571

IUPACethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate
SMILESCCOC(=O)CC(C)(C)CC(C)(C)CS(N)(=O)=O
InChIInChI=1S/C12H25NO4S/c1-6-17-10(14)7-11(2,3)8-12(4,5)9-18(13,15)16/h6-9H2,1-5H3,(H2,13,15,16)
InChIKeyMRSRRYNWHJXSGI-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.67
Rot. Bonds7

About ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate

ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate (PubChem CID 167520571) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate.

Molecular Properties

Compound Nameethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate
PubChem CID167520571
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Nameethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate
SMILESCCOC(=O)CC(C)(C)CC(C)(C)CS(N)(=O)=O
InChIInChI=1S/C12H25NO4S/c1-6-17-10(14)7-11(2,3)8-12(4,5)9-18(13,15)16/h6-9H2,1-5H3,(H2,13,15,16)
InChIKeyMRSRRYNWHJXSGI-UHFFFAOYSA-N
XLogP1.67
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-hydroxy-3,7-dimethyloctanoate
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triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
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triethyl 2-hydroxypropane-1,2,3-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate?
The IUPAC name of ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate (CID 167520571) is ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate.
What is the SMILES notation for ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate?
The canonical SMILES for ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate is CCOC(=O)CC(C)(C)CC(C)(C)CS(N)(=O)=O.
What is the InChIKey of ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate?
The InChIKey is MRSRRYNWHJXSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-6-17-10(14)7-11(2,3)8-12(4,5)9-18(13,15)16/h6-9H2,1-5H3,(H2,13,15,16).
What are the key properties of ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate?
ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate has a molecular weight of 279.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate is sourced from PubChem (CID 167520571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).