tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate

C20H32O8S — CID 165125455

IUPACtert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
SMILESCCOCCOCCOc1ccc(C[C@@H](OS(C)(=O)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32O8S/c1-6-24-11-12-25-13-14-26-17-9-7-16(8-10-17)15-18(28-29(5,22)23)19(21)27-20(2,3)4/h7-10,18H,6,11-15H2,1-5H3/t18-/m1/s1
InChIKeyGORPNYWMKLJVFY-GOSISDBHSA-N
MW432.54 g/mol
LogP2.35
Rot. Bonds13

About tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate

tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate (PubChem CID 165125455) has the molecular formula C20H32O8S and a molecular weight of 432.54 g/mol. Its IUPAC name is tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
PubChem CID165125455
Molecular FormulaC20H32O8S
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC Nametert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
SMILESCCOCCOCCOc1ccc(C[C@@H](OS(C)(=O)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32O8S/c1-6-24-11-12-25-13-14-26-17-9-7-16(8-10-17)15-18(28-29(5,22)23)19(21)27-20(2,3)4/h7-10,18H,6,11-15H2,1-5H3/t18-/m1/s1
InChIKeyGORPNYWMKLJVFY-GOSISDBHSA-N
XLogP2.35
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
CID 172811551
methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid
CID 174172214
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate
CID 139710446
tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215983
tert-butyl-[1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215966
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 87611190
trimethyl-[2-[2-[2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-silylpropyl]phenoxy]ethoxy]ethoxy]ethyl]azanium
CID 174038763

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
The IUPAC name of tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate (CID 165125455) is tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate.
What is the SMILES notation for tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
The canonical SMILES for tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate is CCOCCOCCOc1ccc(C[C@@H](OS(C)(=O)=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
The InChIKey is GORPNYWMKLJVFY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H32O8S/c1-6-24-11-12-25-13-14-26-17-9-7-16(8-10-17)15-18(28-29(5,22)23)19(21)27-20(2,3)4/h7-10,18H,6,11-15H2,1-5H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate has a molecular weight of 432.54 g/mol, XLogP of 2.35, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate is sourced from PubChem (CID 165125455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).