tert-butylsulfonyl propanoate

C7H14O4S — CID 23338171

IUPACtert-butylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H14O4S/c1-5-6(8)11-12(9,10)7(2,3)4/h5H2,1-4H3
InChIKeyMTGJWRRQSZMUGX-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.07
Rot. Bonds2

About tert-butylsulfonyl propanoate

tert-butylsulfonyl propanoate (PubChem CID 23338171) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is tert-butylsulfonyl propanoate.

Molecular Properties

Compound Nametert-butylsulfonyl propanoate
PubChem CID23338171
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nametert-butylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H14O4S/c1-5-6(8)11-12(9,10)7(2,3)4/h5H2,1-4H3
InChIKeyMTGJWRRQSZMUGX-UHFFFAOYSA-N
XLogP1.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylsulfonyl propanoate?
The IUPAC name of tert-butylsulfonyl propanoate (CID 23338171) is tert-butylsulfonyl propanoate.
What is the SMILES notation for tert-butylsulfonyl propanoate?
The canonical SMILES for tert-butylsulfonyl propanoate is CCC(=O)OS(=O)(=O)C(C)(C)C.
What is the InChIKey of tert-butylsulfonyl propanoate?
The InChIKey is MTGJWRRQSZMUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-5-6(8)11-12(9,10)7(2,3)4/h5H2,1-4H3.
What are the key properties of tert-butylsulfonyl propanoate?
tert-butylsulfonyl propanoate has a molecular weight of 194.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfonyl propanoate is sourced from PubChem (CID 23338171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).