tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate

C12H22O5S — CID 146441914

IUPACtert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)S(=O)(=O)C1(CO)CC1
InChIInChI=1S/C12H22O5S/c1-10(2,3)17-9(14)11(4,5)18(15,16)12(8-13)6-7-12/h13H,6-8H2,1-5H3
InChIKeySVOLBYCKQQVMKX-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.05
Rot. Bonds4

About tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate

tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate (PubChem CID 146441914) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate
PubChem CID146441914
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Nametert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)S(=O)(=O)C1(CO)CC1
InChIInChI=1S/C12H22O5S/c1-10(2,3)17-9(14)11(4,5)18(15,16)12(8-13)6-7-12/h13H,6-8H2,1-5H3
InChIKeySVOLBYCKQQVMKX-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate (CID 146441914) is tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)C1(CO)CC1.
What is the InChIKey of tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate?
The InChIKey is SVOLBYCKQQVMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-10(2,3)17-9(14)11(4,5)18(15,16)12(8-13)6-7-12/h13H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate?
tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate has a molecular weight of 278.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 146441914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).