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

C12H20O5S — CID 79429041

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCCCC1
InChIInChI=1S/C12H20O5S/c13-10-8-18(16,17)7-9(10)12(11(14)15)5-3-1-2-4-6-12/h9-10,13H,1-8H2,(H,14,15)
InChIKeyWRKFTJHKHGNKSI-UHFFFAOYSA-N
MW276.35 g/mol
LogP0.82
Rot. Bonds2

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

1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid (PubChem CID 79429041) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid
PubChem CID79429041
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCCCC1
InChIInChI=1S/C12H20O5S/c13-10-8-18(16,17)7-9(10)12(11(14)15)5-3-1-2-4-6-12/h9-10,13H,1-8H2,(H,14,15)
InChIKeyWRKFTJHKHGNKSI-UHFFFAOYSA-N
XLogP0.82
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.82
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)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid (CID 79429041) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CCCCCC1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid?
The InChIKey is WRKFTJHKHGNKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c13-10-8-18(16,17)7-9(10)12(11(14)15)5-3-1-2-4-6-12/h9-10,13H,1-8H2,(H,14,15).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid has a molecular weight of 276.35 g/mol, XLogP of 0.82, 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)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79429041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).