propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate

C13H26O4S — CID 141355124

IUPACpropan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate
SMILESCCS(=O)(=O)C(C(=O)OC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C13H26O4S/c1-8-18(15,16)13(9(2)3,10(4)5)12(14)17-11(6)7/h9-11H,8H2,1-7H3
InChIKeyLAPRZJMPCLIBIB-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.42
Rot. Bonds6

About propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate

propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate (PubChem CID 141355124) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate
PubChem CID141355124
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Namepropan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate
SMILESCCS(=O)(=O)C(C(=O)OC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C13H26O4S/c1-8-18(15,16)13(9(2)3,10(4)5)12(14)17-11(6)7/h9-11H,8H2,1-7H3
InChIKeyLAPRZJMPCLIBIB-UHFFFAOYSA-N
XLogP2.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
(1,1-Dioxothian-3-yl) 2,2-dimethylbutanoate
CID 57682155
(3-Ethyl-1,1-dioxothian-3-yl) 2-methylbutanoate
CID 57682161
Ethyl 3-methyl-2-propan-2-ylsulfonylbutanoate
CID 58287576
2-Ethylhexyl 4-methylsulfonylbutanoate
CID 58995677
2-Methyl-2-[2-(tetrahydro-pyran-4-yl)-ethanesulfonyl]-propionic acid ethyl ester
CID 59268016
2-Methyl-2-(tetrahydro-pyran-4-ylmethanesulfonyl)-propionic acid ethyl ester
CID 59703934
[(2S,3S)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate
CID 59959304
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate
CID 59959309
Methyl 2-methyl-2-[2-(oxan-4-yl)ethylsulfonyl]propanoate
CID 71231700
Ethyl 3-methyl-2-propylsulfonylbutanoate
CID 87267483
ethyl (2S)-4-(2,2-dimethylpropylsulfonyl)-2-methylbutanoate
CID 89788863

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate (CID 141355124) is propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate is CCS(=O)(=O)C(C(=O)OC(C)C)(C(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate?
The InChIKey is LAPRZJMPCLIBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S/c1-8-18(15,16)13(9(2)3,10(4)5)12(14)17-11(6)7/h9-11H,8H2,1-7H3.
What are the key properties of propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate?
propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate has a molecular weight of 278.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 141355124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).