4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide

C2ClF3O4S — CID 158657256

IUPAC4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C(F)(Cl)O1
InChIInChI=1S/C2ClF3O4S/c3-1(4)2(5,6)10-11(7,8)9-1
InChIKeyMZXVBHOQBPDJME-UHFFFAOYSA-N
MW212.53 g/mol
LogP0.73
Rot. Bonds

About 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide

4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 158657256) has the molecular formula C2ClF3O4S and a molecular weight of 212.53 g/mol. Its IUPAC name is 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID158657256
Molecular FormulaC2ClF3O4S
Molecular Weight212.53 g/mol
Exact Mass211.92
IUPAC Name4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C(F)(Cl)O1
InChIInChI=1S/C2ClF3O4S/c3-1(4)2(5,6)10-11(7,8)9-1
InChIKeyMZXVBHOQBPDJME-UHFFFAOYSA-N
XLogP0.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.53
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane
CID 15717517
2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide
CID 23234533
2-chloro-2,4,4-trifluoro-1,3-dithietane 1,1-dioxide
CID 14115367
(3R)-3-(2-chloro-1,1,2,2-tetrafluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 96565657
3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 58383934
3,4,4-trifluoro-3-[1,1,2,2-tetrafluoro-2-(3,4,4-trifluoro-2,2-dioxooxathietan-3-yl)ethyl]oxathietane 2,2-dioxide
CID 14203451
4-N,4-N,4-N',4-N'-tetramethyl-2,2-dioxo-1,3,2-dioxathietane-4,4-diamine
CID 175706695
4,5-diethyl-4,5-dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 146263627
2,2,3-trifluoro-3-methyloxirane
CID 22289961
3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide
CID 58758037
lithium 4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclopentane 1,1,3,3-tetraoxide
CID 14123337
4,4,5-trimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 140558399

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide (CID 158657256) is 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide is O=S1(=O)OC(F)(F)C(F)(Cl)O1.
What is the InChIKey of 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is MZXVBHOQBPDJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C2ClF3O4S/c3-1(4)2(5,6)10-11(7,8)9-1.
What are the key properties of 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide?
4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 212.53 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 158657256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).