4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid

C10H18O5S — CID 63192109

IUPAC4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H18O5S/c1-16(13,14)8-2-3-10(9(11)12)4-6-15-7-5-10/h2-8H2,1H3,(H,11,12)
InChIKeyGMZFNEVVSAVXQL-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.69
Rot. Bonds5

About 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid

4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid (PubChem CID 63192109) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid
PubChem CID63192109
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H18O5S/c1-16(13,14)8-2-3-10(9(11)12)4-6-15-7-5-10/h2-8H2,1H3,(H,11,12)
InChIKeyGMZFNEVVSAVXQL-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid (CID 63192109) is 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid is CS(=O)(=O)CCCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid?
The InChIKey is GMZFNEVVSAVXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-16(13,14)8-2-3-10(9(11)12)4-6-15-7-5-10/h2-8H2,1H3,(H,11,12).
What are the key properties of 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid?
4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropyl)oxane-4-carboxylic acid is sourced from PubChem (CID 63192109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).