3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide

C11H10ClF3O2S — CID 64903948

IUPAC3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C11H10ClF3O2S/c12-11(6-1-2-18(16,17)5-6)10-8(14)3-7(13)4-9(10)15/h3-4,6,11H,1-2,5H2
InChIKeyDLEPNOKKUXGGGB-UHFFFAOYSA-N
MW298.71 g/mol
LogP2.82
Rot. Bonds2

About 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide

3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64903948) has the molecular formula C11H10ClF3O2S and a molecular weight of 298.71 g/mol. Its IUPAC name is 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
PubChem CID64903948
Molecular FormulaC11H10ClF3O2S
Molecular Weight298.71 g/mol
Exact Mass298.00
IUPAC Name3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C11H10ClF3O2S/c12-11(6-1-2-18(16,17)5-6)10-8(14)3-7(13)4-9(10)15/h3-4,6,11H,1-2,5H2
InChIKeyDLEPNOKKUXGGGB-UHFFFAOYSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906438
(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904360
3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818210
3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
CID 80533646
[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]hydrazine
CID 106884400
1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113289751
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
N-(2-bromo-4,6-difluorophenyl)-1,1-dioxothiolan-3-amine
CID 43347704
N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106881886
3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
CID 62131365
3-[chloro-(4-chloronaphthalen-1-yl)methyl]thiolane 1,1-dioxide
CID 79596837

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide (CID 64903948) is 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Cl)c2c(F)cc(F)cc2F)C1.
What is the InChIKey of 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is DLEPNOKKUXGGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2S/c12-11(6-1-2-18(16,17)5-6)10-8(14)3-7(13)4-9(10)15/h3-4,6,11H,1-2,5H2.
What are the key properties of 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide?
3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 298.71 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64903948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).