(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate

C10H13ClO5S — CID 58264917

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
SMILESO=C(CCl)OC1C2CCC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C10H13ClO5S/c11-4-8(12)15-9-5-1-2-6-7(3-5)17(13,14)16-10(6)9/h5-7,9-10H,1-4H2
InChIKeyKZCMQTDBVKDYGC-UHFFFAOYSA-N
MW280.73 g/mol
LogP0.66
Rot. Bonds2

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate (PubChem CID 58264917) has the molecular formula C10H13ClO5S and a molecular weight of 280.73 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
PubChem CID58264917
Molecular FormulaC10H13ClO5S
Molecular Weight280.73 g/mol
Exact Mass280.02
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
SMILESO=C(CCl)OC1C2CCC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C10H13ClO5S/c11-4-8(12)15-9-5-1-2-6-7(3-5)17(13,14)16-10(6)9/h5-7,9-10H,1-4H2
InChIKeyKZCMQTDBVKDYGC-UHFFFAOYSA-N
XLogP0.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate (CID 58264917) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate is O=C(CCl)OC1C2CCC3C1OS(=O)(=O)C3C2.
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate?
The InChIKey is KZCMQTDBVKDYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO5S/c11-4-8(12)15-9-5-1-2-6-7(3-5)17(13,14)16-10(6)9/h5-7,9-10H,1-4H2.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate?
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate has a molecular weight of 280.73 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate is sourced from PubChem (CID 58264917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).