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

C11H18O5S — CID 79425461

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCCC1
InChIInChI=1S/C11H18O5S/c12-9-7-17(15,16)6-8(9)11(10(13)14)4-2-1-3-5-11/h8-9,12H,1-7H2,(H,13,14)
InChIKeyIZRNTKSWYKGIHH-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.43
Rot. Bonds2

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

1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 79425461) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid
PubChem CID79425461
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCCC1
InChIInChI=1S/C11H18O5S/c12-9-7-17(15,16)6-8(9)11(10(13)14)4-2-1-3-5-11/h8-9,12H,1-7H2,(H,13,14)
InChIKeyIZRNTKSWYKGIHH-UHFFFAOYSA-N
XLogP0.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid (CID 79425461) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CCCCC1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is IZRNTKSWYKGIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c12-9-7-17(15,16)6-8(9)11(10(13)14)4-2-1-3-5-11/h8-9,12H,1-7H2,(H,13,14).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).