3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid

C10H18O5S — CID 65097735

IUPAC3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid
SMILESCCS(=O)(=O)CCCC1(C(=O)O)CCOC1
InChIInChI=1S/C10H18O5S/c1-2-16(13,14)7-3-4-10(9(11)12)5-6-15-8-10/h2-8H2,1H3,(H,11,12)
InChIKeyJAKVISJIPCGPSM-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.69
Rot. Bonds6

About 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid

3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid (PubChem CID 65097735) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid
PubChem CID65097735
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid
SMILESCCS(=O)(=O)CCCC1(C(=O)O)CCOC1
InChIInChI=1S/C10H18O5S/c1-2-16(13,14)7-3-4-10(9(11)12)5-6-15-8-10/h2-8H2,1H3,(H,11,12)
InChIKeyJAKVISJIPCGPSM-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid (CID 65097735) is 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid is CCS(=O)(=O)CCCC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid?
The InChIKey is JAKVISJIPCGPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-2-16(13,14)7-3-4-10(9(11)12)5-6-15-8-10/h2-8H2,1H3,(H,11,12).
What are the key properties of 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid?
3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 65097735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).