(1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate

C10H20O4S — CID 54030221

IUPAC(1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(C)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20O4S/c1-8(11)14-10(5,6)7-15(12,13)9(2,3)4/h7H2,1-6H3
InChIKeyLFBGZENMUPQIRV-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.54
Rot. Bonds3

About (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate

(1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate (PubChem CID 54030221) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate
PubChem CID54030221
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name(1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(C)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20O4S/c1-8(11)14-10(5,6)7-15(12,13)9(2,3)4/h7H2,1-6H3
InChIKeyLFBGZENMUPQIRV-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate?
The IUPAC name of (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate (CID 54030221) is (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate.
What is the SMILES notation for (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate?
The canonical SMILES for (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate is CC(=O)OC(C)(C)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate?
The InChIKey is LFBGZENMUPQIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-8(11)14-10(5,6)7-15(12,13)9(2,3)4/h7H2,1-6H3.
What are the key properties of (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate?
(1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate has a molecular weight of 236.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylsulfonyl-2-methylpropan-2-yl) acetate is sourced from PubChem (CID 54030221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).