4-iodo-1,3,2-dioxathiolane 2,2-dioxide

C2H3IO4S — CID 90360634

IUPAC4-iodo-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OCC(I)O1
InChIInChI=1S/C2H3IO4S/c3-2-1-6-8(4,5)7-2/h2H,1H2
InChIKeyHCUAOESCBMMJJW-UHFFFAOYSA-N
MW250.01 g/mol
LogP0.04
Rot. Bonds

About 4-iodo-1,3,2-dioxathiolane 2,2-dioxide

4-iodo-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 90360634) has the molecular formula C2H3IO4S and a molecular weight of 250.01 g/mol. Its IUPAC name is 4-iodo-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-iodo-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID90360634
Molecular FormulaC2H3IO4S
Molecular Weight250.01 g/mol
Exact Mass249.88
IUPAC Name4-iodo-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OCC(I)O1
InChIInChI=1S/C2H3IO4S/c3-2-1-6-8(4,5)7-2/h2H,1H2
InChIKeyHCUAOESCBMMJJW-UHFFFAOYSA-N
XLogP0.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.01
LogP ≤ 50.04
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'}

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Related Compounds

4-iodo-1,3,2-dioxathiane 2,2-dioxide
CID 146263623
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
4-(ethoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 153262727
bis[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methyl] carbonate
CID 155156503
[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate
CID 129389133
(4S)-4-(butoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 90323097
4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one
CID 167202699
3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 134599777
4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate
CID 163555955
5-phenyl-1,3,2-dioxathiane 2,2-dioxide
CID 54003491
(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide
CID 88936698
4-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3,2-dioxathiolane 2,2-dioxide
CID 15451350

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-iodo-1,3,2-dioxathiolane 2,2-dioxide (CID 90360634) is 4-iodo-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-iodo-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-iodo-1,3,2-dioxathiolane 2,2-dioxide is O=S1(=O)OCC(I)O1.
What is the InChIKey of 4-iodo-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is HCUAOESCBMMJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3IO4S/c3-2-1-6-8(4,5)7-2/h2H,1H2.
What are the key properties of 4-iodo-1,3,2-dioxathiolane 2,2-dioxide?
4-iodo-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 250.01 g/mol, XLogP of 0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 90360634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).