[(2R)-2-tert-butylsulfonylpropyl] acetate

C9H18O4S — CID 102426581

IUPAC[(2R)-2-tert-butylsulfonylpropyl] acetate
SMILESCC(=O)OC[C@@H](C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H18O4S/c1-7(6-13-8(2)10)14(11,12)9(3,4)5/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeyIUADDGCKAVQBIS-SSDOTTSWSA-N
MW222.31 g/mol
LogP1.15
Rot. Bonds3

About [(2R)-2-tert-butylsulfonylpropyl] acetate

[(2R)-2-tert-butylsulfonylpropyl] acetate (PubChem CID 102426581) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is [(2R)-2-tert-butylsulfonylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-tert-butylsulfonylpropyl] acetate
PubChem CID102426581
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name[(2R)-2-tert-butylsulfonylpropyl] acetate
SMILESCC(=O)OC[C@@H](C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H18O4S/c1-7(6-13-8(2)10)14(11,12)9(3,4)5/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeyIUADDGCKAVQBIS-SSDOTTSWSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-tert-butylsulfonylpropyl] acetate?
The IUPAC name of [(2R)-2-tert-butylsulfonylpropyl] acetate (CID 102426581) is [(2R)-2-tert-butylsulfonylpropyl] acetate.
What is the SMILES notation for [(2R)-2-tert-butylsulfonylpropyl] acetate?
The canonical SMILES for [(2R)-2-tert-butylsulfonylpropyl] acetate is CC(=O)OC[C@@H](C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of [(2R)-2-tert-butylsulfonylpropyl] acetate?
The InChIKey is IUADDGCKAVQBIS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18O4S/c1-7(6-13-8(2)10)14(11,12)9(3,4)5/h7H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of [(2R)-2-tert-butylsulfonylpropyl] acetate?
[(2R)-2-tert-butylsulfonylpropyl] acetate has a molecular weight of 222.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-tert-butylsulfonylpropyl] acetate is sourced from PubChem (CID 102426581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).