2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid

C11H20O5S — CID 79418676

IUPAC2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid
SMILESO=C(O)C(CCCCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c12-6-3-1-2-4-10(11(13)14)9-5-7-17(15,16)8-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeyMODURWBZSHNXTR-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.67
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid

2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid (PubChem CID 79418676) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid
PubChem CID79418676
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid
SMILESO=C(O)C(CCCCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c12-6-3-1-2-4-10(11(13)14)9-5-7-17(15,16)8-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeyMODURWBZSHNXTR-UHFFFAOYSA-N
XLogP0.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid (CID 79418676) is 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid is O=C(O)C(CCCCCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid?
The InChIKey is MODURWBZSHNXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c12-6-3-1-2-4-10(11(13)14)9-5-7-17(15,16)8-9/h9-10,12H,1-8H2,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid?
2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid has a molecular weight of 264.34 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-7-hydroxyheptanoic acid is sourced from PubChem (CID 79418676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).