butyl 2-propan-2-ylsulfonylacetate

C9H18O4S — CID 21245350

IUPACbutyl 2-propan-2-ylsulfonylacetate
SMILESCCCCOC(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C9H18O4S/c1-4-5-6-13-9(10)7-14(11,12)8(2)3/h8H,4-7H2,1-3H3
InChIKeyVPABPYJAIMNLBB-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.15
Rot. Bonds6

About butyl 2-propan-2-ylsulfonylacetate

butyl 2-propan-2-ylsulfonylacetate (PubChem CID 21245350) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is butyl 2-propan-2-ylsulfonylacetate.

Molecular Properties

Compound Namebutyl 2-propan-2-ylsulfonylacetate
PubChem CID21245350
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Namebutyl 2-propan-2-ylsulfonylacetate
SMILESCCCCOC(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C9H18O4S/c1-4-5-6-13-9(10)7-14(11,12)8(2)3/h8H,4-7H2,1-3H3
InChIKeyVPABPYJAIMNLBB-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-propan-2-ylsulfonylacetate?
The IUPAC name of butyl 2-propan-2-ylsulfonylacetate (CID 21245350) is butyl 2-propan-2-ylsulfonylacetate.
What is the SMILES notation for butyl 2-propan-2-ylsulfonylacetate?
The canonical SMILES for butyl 2-propan-2-ylsulfonylacetate is CCCCOC(=O)CS(=O)(=O)C(C)C.
What is the InChIKey of butyl 2-propan-2-ylsulfonylacetate?
The InChIKey is VPABPYJAIMNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-5-6-13-9(10)7-14(11,12)8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of butyl 2-propan-2-ylsulfonylacetate?
butyl 2-propan-2-ylsulfonylacetate has a molecular weight of 222.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-propan-2-ylsulfonylacetate is sourced from PubChem (CID 21245350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).