2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid

C11H20O5S — CID 105354346

IUPAC2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC1CCC(C)(C)O1
InChIInChI=1S/C11H20O5S/c1-4-9(10(12)13)17(14,15)7-8-5-6-11(2,3)16-8/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyCFRFUBGSZJGTAS-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.22
Rot. Bonds5

About 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid

2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid (PubChem CID 105354346) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
PubChem CID105354346
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC1CCC(C)(C)O1
InChIInChI=1S/C11H20O5S/c1-4-9(10(12)13)17(14,15)7-8-5-6-11(2,3)16-8/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyCFRFUBGSZJGTAS-UHFFFAOYSA-N
XLogP1.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylsulfonyl)butanoic acid
CID 104539595
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 116521915
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 116521917
(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442961
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 116520691
1-(5,5-dimethyloxolan-2-yl)pentan-3-one
CID 116522536
1-[(5,5-dimethyloxolan-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 116522721
1-(5,5-dimethyloxolan-2-yl)butan-2-amine
CID 116524943
1-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutane-1-carboxylic acid
CID 116522822
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
CID 116525462

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid (CID 105354346) is 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid is CCC(C(=O)O)S(=O)(=O)CC1CCC(C)(C)O1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid?
The InChIKey is CFRFUBGSZJGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-4-9(10(12)13)17(14,15)7-8-5-6-11(2,3)16-8/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid?
2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid has a molecular weight of 264.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 105354346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).