3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid

C12H22O5S — CID 114621388

IUPAC3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H22O5S/c1-8(6-10(13)14)18(15,16)9-7-11(2,3)17-12(9,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyBNMYKKBMFCURGJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.61
Rot. Bonds4

About 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid

3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid (PubChem CID 114621388) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid
PubChem CID114621388
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H22O5S/c1-8(6-10(13)14)18(15,16)9-7-11(2,3)17-12(9,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyBNMYKKBMFCURGJ-UHFFFAOYSA-N
XLogP1.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid?
The IUPAC name of 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid (CID 114621388) is 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid.
What is the SMILES notation for 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid?
The canonical SMILES for 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid is CC(CC(=O)O)S(=O)(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid?
The InChIKey is BNMYKKBMFCURGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-8(6-10(13)14)18(15,16)9-7-11(2,3)17-12(9,4)5/h8-9H,6-7H2,1-5H3,(H,13,14).
What are the key properties of 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid?
3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid is sourced from PubChem (CID 114621388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).