2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C6H7IO4S — CID 147332216

IUPAC2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2C(I)C3CC1C2O3
InChIInChI=1S/C6H7IO4S/c7-4-2-1-3-5(10-2)6(4)11-12(3,8)9/h2-6H,1H2
InChIKeyDBWIGGUXDOJCPW-UHFFFAOYSA-N
MW302.09 g/mol
LogP0.06
Rot. Bonds

About 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 147332216) has the molecular formula C6H7IO4S and a molecular weight of 302.09 g/mol. Its IUPAC name is 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID147332216
Molecular FormulaC6H7IO4S
Molecular Weight302.09 g/mol
Exact Mass301.91
IUPAC Name2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2C(I)C3CC1C2O3
InChIInChI=1S/C6H7IO4S/c7-4-2-1-3-5(10-2)6(4)11-12(3,8)9/h2-6H,1H2
InChIKeyDBWIGGUXDOJCPW-UHFFFAOYSA-N
XLogP0.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.09
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 147332216) is 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is O=S1(=O)OC2C(I)C3CC1C2O3.
What is the InChIKey of 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is DBWIGGUXDOJCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IO4S/c7-4-2-1-3-5(10-2)6(4)11-12(3,8)9/h2-6H,1H2.
What are the key properties of 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 302.09 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 147332216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).