benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate

C15H22O4S — CID 106483851

IUPACbenzyl 3-butan-2-ylsulfonyl-2-methylpropanoate
SMILESCCC(C)S(=O)(=O)CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H22O4S/c1-4-13(3)20(17,18)11-12(2)15(16)19-10-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyDKVCVQLQZQTKBZ-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.58
Rot. Bonds7

About benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate

benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate (PubChem CID 106483851) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-butan-2-ylsulfonyl-2-methylpropanoate
PubChem CID106483851
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Namebenzyl 3-butan-2-ylsulfonyl-2-methylpropanoate
SMILESCCC(C)S(=O)(=O)CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H22O4S/c1-4-13(3)20(17,18)11-12(2)15(16)19-10-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyDKVCVQLQZQTKBZ-UHFFFAOYSA-N
XLogP2.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl 3,4-dimethylhexanoate
CID 123356915
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane
CID 160695474

Frequently Asked Questions

What is the IUPAC name of benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate?
The IUPAC name of benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate (CID 106483851) is benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate.
What is the SMILES notation for benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate?
The canonical SMILES for benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate is CCC(C)S(=O)(=O)CC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate?
The InChIKey is DKVCVQLQZQTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-4-13(3)20(17,18)11-12(2)15(16)19-10-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate?
benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate has a molecular weight of 298.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate is sourced from PubChem (CID 106483851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).