2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate

C14H28O4S — CID 118348668

IUPAC2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H28O4S/c1-13(2,3)10-11(14(4,5)6)12(15)18-8-9-19(7,16)17/h11H,8-10H2,1-7H3
InChIKeySILOYSWPHHDXEA-UHFFFAOYSA-N
MW292.44 g/mol
LogP2.67
Rot. Bonds5

About 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate

2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 118348668) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID118348668
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H28O4S/c1-13(2,3)10-11(14(4,5)6)12(15)18-8-9-19(7,16)17/h11H,8-10H2,1-7H3
InChIKeySILOYSWPHHDXEA-UHFFFAOYSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Methylsulfonylthio)ethyl 2-propylpentanoate
CID 24759251
Ethyl 2,2-diethyl-5-sulfamoylpentanoate
CID 10849317
Ethyl 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylate
CID 22954339
Methyl 3,3-dimethyl-5-methylsulfonylpentanoate
CID 53956003
2-Ethylhexyl 4-methylsulfonylbutanoate
CID 58995677
3-Methylsulfonylpropyl 1-ethylcyclobutane-1-carboxylate
CID 69829748
3-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid
CID 87430381
2-Ethylhexyl 3-methylsulfonylpropanoate
CID 88530516
2-(2-Tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid
CID 89335069
3-(2-Tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid
CID 89335070
2-(2-Ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid
CID 89358540
3-(2,3-Dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid
CID 89358676

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate (CID 118348668) is 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OCCS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is SILOYSWPHHDXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S/c1-13(2,3)10-11(14(4,5)6)12(15)18-8-9-19(7,16)17/h11H,8-10H2,1-7H3.
What are the key properties of 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate?
2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 292.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 118348668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).