3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid

C9H14O6S — CID 79426136

IUPAC3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCOC1
InChIInChI=1S/C9H14O6S/c10-7-4-16(13,14)3-6(7)9(8(11)12)1-2-15-5-9/h6-7,10H,1-5H2,(H,11,12)
InChIKeyQCINBHQAXFHMOQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP-1.12
Rot. Bonds2

About 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid

3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid (PubChem CID 79426136) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
PubChem CID79426136
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCOC1
InChIInChI=1S/C9H14O6S/c10-7-4-16(13,14)3-6(7)9(8(11)12)1-2-15-5-9/h6-7,10H,1-5H2,(H,11,12)
InChIKeyQCINBHQAXFHMOQ-UHFFFAOYSA-N
XLogP-1.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid (CID 79426136) is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CCOC1.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The InChIKey is QCINBHQAXFHMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c10-7-4-16(13,14)3-6(7)9(8(11)12)1-2-15-5-9/h6-7,10H,1-5H2,(H,11,12).
What are the key properties of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 79426136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).