ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate

C14H20O5S — CID 87773070

IUPACethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O5S/c1-4-18-14(15)9-11(2)13-7-5-12(6-8-13)10-19-20(3,16)17/h5-8,11H,4,9-10H2,1-3H3/t11-/m1/s1
InChIKeyFKEQVKOERIONBO-LLVKDONJSA-N
MW300.38 g/mol
LogP2.22
Rot. Bonds7

About ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate

ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate (PubChem CID 87773070) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate
PubChem CID87773070
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Nameethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O5S/c1-4-18-14(15)9-11(2)13-7-5-12(6-8-13)10-19-20(3,16)17/h5-8,11H,4,9-10H2,1-3H3/t11-/m1/s1
InChIKeyFKEQVKOERIONBO-LLVKDONJSA-N
XLogP2.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
CID 21464175
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
(4-iodophenyl)methyl methanesulfonate
CID 11109725
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
ethyl 3-(4-hydroxy-3-prop-2-enoxyphenyl)butanoate
CID 174368317
ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
CID 155291481
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate?
The IUPAC name of ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate (CID 87773070) is ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate.
What is the SMILES notation for ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate?
The canonical SMILES for ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate is CCOC(=O)C[C@@H](C)c1ccc(COS(C)(=O)=O)cc1.
What is the InChIKey of ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate?
The InChIKey is FKEQVKOERIONBO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20O5S/c1-4-18-14(15)9-11(2)13-7-5-12(6-8-13)10-19-20(3,16)17/h5-8,11H,4,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate?
ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate has a molecular weight of 300.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate is sourced from PubChem (CID 87773070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).