3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide

C4Cl2F6O3S — CID 58383934

IUPAC3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(Cl)Cl
InChIInChI=1S/C4Cl2F6O3S/c5-3(6,10)1(7,8)2(9)4(11,12)15-16(2,13)14
InChIKeySVCYZZLQDQELDO-UHFFFAOYSA-N
MW313.00 g/mol
LogP2.34
Rot. Bonds2

About 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide

3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide (PubChem CID 58383934) has the molecular formula C4Cl2F6O3S and a molecular weight of 313.00 g/mol. Its IUPAC name is 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide.

Molecular Properties

Compound Name3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
PubChem CID58383934
Molecular FormulaC4Cl2F6O3S
Molecular Weight313.00 g/mol
Exact Mass311.88
IUPAC Name3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(Cl)Cl
InChIInChI=1S/C4Cl2F6O3S/c5-3(6,10)1(7,8)2(9)4(11,12)15-16(2,13)14
InChIKeySVCYZZLQDQELDO-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.00
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide?
The IUPAC name of 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide (CID 58383934) is 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide.
What is the SMILES notation for 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide?
The canonical SMILES for 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide is O=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(Cl)Cl.
What is the InChIKey of 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide?
The InChIKey is SVCYZZLQDQELDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl2F6O3S/c5-3(6,10)1(7,8)2(9)4(11,12)15-16(2,13)14.
What are the key properties of 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide?
3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide has a molecular weight of 313.00 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide is sourced from PubChem (CID 58383934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).