tert-butyl 2-(3-methylbutylsulfonyl)propanoate

C12H24O4S — CID 107746791

IUPACtert-butyl 2-(3-methylbutylsulfonyl)propanoate
SMILESCC(C)CCS(=O)(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O4S/c1-9(2)7-8-17(14,15)10(3)11(13)16-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyFPIZLKYFLLERAR-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl 2-(3-methylbutylsulfonyl)propanoate

tert-butyl 2-(3-methylbutylsulfonyl)propanoate (PubChem CID 107746791) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is tert-butyl 2-(3-methylbutylsulfonyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methylbutylsulfonyl)propanoate
PubChem CID107746791
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 2-(3-methylbutylsulfonyl)propanoate
SMILESCC(C)CCS(=O)(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O4S/c1-9(2)7-8-17(14,15)10(3)11(13)16-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyFPIZLKYFLLERAR-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylbutylsulfonyl)butan-2-one
CID 107767934
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
CID 82531705
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate
CID 66338731
tert-butyl 2-[bis(3-methylbutyl)amino]propanoate
CID 107870355
tert-butyl 4-methylpentanoate
CID 14724205
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate
CID 75405177
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
CID 107767949
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methylbutylsulfonyl)propanoate?
The IUPAC name of tert-butyl 2-(3-methylbutylsulfonyl)propanoate (CID 107746791) is tert-butyl 2-(3-methylbutylsulfonyl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-methylbutylsulfonyl)propanoate?
The canonical SMILES for tert-butyl 2-(3-methylbutylsulfonyl)propanoate is CC(C)CCS(=O)(=O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methylbutylsulfonyl)propanoate?
The InChIKey is FPIZLKYFLLERAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-9(2)7-8-17(14,15)10(3)11(13)16-12(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-(3-methylbutylsulfonyl)propanoate?
tert-butyl 2-(3-methylbutylsulfonyl)propanoate has a molecular weight of 264.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methylbutylsulfonyl)propanoate is sourced from PubChem (CID 107746791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).