ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate

C9H16O7S — CID 11196439

IUPACethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate
SMILESCCOC(=O)[C@H](CCOS(C)(=O)=O)OC(C)=O
InChIInChI=1S/C9H16O7S/c1-4-14-9(11)8(16-7(2)10)5-6-15-17(3,12)13/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyUBYYHHMAIZJQAK-QMMMGPOBSA-N
MW268.29 g/mol
LogP-0.15
Rot. Bonds7

About ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate

ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate (PubChem CID 11196439) has the molecular formula C9H16O7S and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate
PubChem CID11196439
Molecular FormulaC9H16O7S
Molecular Weight268.29 g/mol
Exact Mass268.06
IUPAC Nameethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate
SMILESCCOC(=O)[C@H](CCOS(C)(=O)=O)OC(C)=O
InChIInChI=1S/C9H16O7S/c1-4-14-9(11)8(16-7(2)10)5-6-15-17(3,12)13/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyUBYYHHMAIZJQAK-QMMMGPOBSA-N
XLogP-0.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
butyl 2-acetyloxypentanoate
CID 141161504
ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
CID 91226488
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
butyl 2-acetyloxyoctadecanoate
CID 87275943
propyl 2-acetyloxybutanoate
CID 141161519
1-methylsulfonyloxybutyl acetate
CID 141334009
3,3-difluoropropyl methanesulfonate
CID 150016360
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
octyl 2,6-bis(methylsulfonyloxy)hexanoate
CID 22111669
ethyl 2-(2-methylpropanoyloxy)pentanoate
CID 137351273
2-(ethoxycarbonylamino)ethyl methanesulfonate
CID 19775872

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate?
The IUPAC name of ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate (CID 11196439) is ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate.
What is the SMILES notation for ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate?
The canonical SMILES for ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate is CCOC(=O)[C@H](CCOS(C)(=O)=O)OC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate?
The InChIKey is UBYYHHMAIZJQAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O7S/c1-4-14-9(11)8(16-7(2)10)5-6-15-17(3,12)13/h8H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate?
ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate has a molecular weight of 268.29 g/mol, XLogP of -0.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate is sourced from PubChem (CID 11196439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).