ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate

C19H30O6S — CID 18625741

IUPACethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate
SMILESCCCCC(C)(Cc1ccc(OCCOS(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C19H30O6S/c1-5-7-12-19(3,18(20)23-6-2)15-16-8-10-17(11-9-16)24-13-14-25-26(4,21)22/h8-11H,5-7,12-15H2,1-4H3
InChIKeyBNNXDOLXKOPUSD-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.34
Rot. Bonds12

About ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate

ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate (PubChem CID 18625741) has the molecular formula C19H30O6S and a molecular weight of 386.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate
PubChem CID18625741
Molecular FormulaC19H30O6S
Molecular Weight386.51 g/mol
Exact Mass386.18
IUPAC Nameethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate
SMILESCCCCC(C)(Cc1ccc(OCCOS(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C19H30O6S/c1-5-7-12-19(3,18(20)23-6-2)15-16-8-10-17(11-9-16)24-13-14-25-26(4,21)22/h8-11H,5-7,12-15H2,1-4H3
InChIKeyBNNXDOLXKOPUSD-UHFFFAOYSA-N
XLogP3.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.34
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

ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
ethyl 2-amino-2-methyl-5-(4-propylphenoxy)pentanoate
CID 62549258
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate
CID 18625890
(4-ethoxyphenyl)methyl methanesulfonate
CID 91756757
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815
3-(4-butoxyphenyl)-2-oxopropan-1-olate
CID 58028394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate?
The IUPAC name of ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate (CID 18625741) is ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate.
What is the SMILES notation for ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate?
The canonical SMILES for ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate is CCCCC(C)(Cc1ccc(OCCOS(C)(=O)=O)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate?
The InChIKey is BNNXDOLXKOPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6S/c1-5-7-12-19(3,18(20)23-6-2)15-16-8-10-17(11-9-16)24-13-14-25-26(4,21)22/h8-11H,5-7,12-15H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate?
ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate has a molecular weight of 386.51 g/mol, XLogP of 3.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate is sourced from PubChem (CID 18625741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).