methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate

C15H22O6S — CID 175793300

IUPACmethyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
SMILESCCCCOc1ccc(C[C@@H](OS(C)(=O)=O)C(=O)OC)cc1
InChIInChI=1S/C15H22O6S/c1-4-5-10-20-13-8-6-12(7-9-13)11-14(15(16)19-2)21-22(3,17)18/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m1/s1
InChIKeyROKJZADIBWGMIE-CQSZACIVSA-N
MW330.40 g/mol
LogP1.93
Rot. Bonds9

About methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate

methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate (PubChem CID 175793300) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
PubChem CID175793300
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC Namemethyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
SMILESCCCCOc1ccc(C[C@@H](OS(C)(=O)=O)C(=O)OC)cc1
InChIInChI=1S/C15H22O6S/c1-4-5-10-20-13-8-6-12(7-9-13)11-14(15(16)19-2)21-22(3,17)18/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m1/s1
InChIKeyROKJZADIBWGMIE-CQSZACIVSA-N
XLogP1.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 87611190
ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate
CID 139710446
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
CID 172811551
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
CID 87750253
(3R)-4-(4-butoxyphenyl)-3-hydrazinylbutan-2-one
CID 71196039
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate?
The IUPAC name of methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate (CID 175793300) is methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate.
What is the SMILES notation for methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate?
The canonical SMILES for methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate is CCCCOc1ccc(C[C@@H](OS(C)(=O)=O)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate?
The InChIKey is ROKJZADIBWGMIE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22O6S/c1-4-5-10-20-13-8-6-12(7-9-13)11-14(15(16)19-2)21-22(3,17)18/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate?
methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate has a molecular weight of 330.40 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate is sourced from PubChem (CID 175793300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).