3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid

C9H16O5S — CID 63192108

IUPAC3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CCOC1
InChIInChI=1S/C9H16O5S/c1-15(12,13)6-2-3-9(8(10)11)4-5-14-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyBSKQRIXJXHOLAO-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.30
Rot. Bonds5

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

3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid (PubChem CID 63192108) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid
PubChem CID63192108
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CCOC1
InChIInChI=1S/C9H16O5S/c1-15(12,13)6-2-3-9(8(10)11)4-5-14-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyBSKQRIXJXHOLAO-UHFFFAOYSA-N
XLogP0.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1r,4r)-1-(Methanesulfonylmethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 165763296
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
4-Butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
CID 54955975
2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
3-[2-(3-Methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid
CID 55107111
2-(1,1-Dioxothiolan-3-yl)-4-methoxybutanoic acid
CID 61129123
2-(1,1-Dioxothiolan-3-yl)-4-ethoxybutanoic acid
CID 61129508
2-(1,1-Dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid
CID 61484436
3-(2-Methylsulfonylethyl)oxolane-3-carboxylic acid
CID 62740804
3-(1,1-Dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 62740968
3-(2-Ethylsulfonylethyl)oxolane-3-carboxylic acid
CID 62740969

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid (CID 63192108) is 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid is CS(=O)(=O)CCCC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid?
The InChIKey is BSKQRIXJXHOLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-15(12,13)6-2-3-9(8(10)11)4-5-14-7-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid?
3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 63192108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).