1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride

C13H13ClF2N2O2S — CID 116790221

IUPAC1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H13ClF2N2O2S/c1-2-11-17-12(21(14,19)20)8-18(11)9-13(15,16)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyQPKSFWBWPJSZPP-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.16
Rot. Bonds5

About 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride

1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride (PubChem CID 116790221) has the molecular formula C13H13ClF2N2O2S and a molecular weight of 334.78 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride
PubChem CID116790221
Molecular FormulaC13H13ClF2N2O2S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H13ClF2N2O2S/c1-2-11-17-12(21(14,19)20)8-18(11)9-13(15,16)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyQPKSFWBWPJSZPP-UHFFFAOYSA-N
XLogP3.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride (CID 116790221) is 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride is CCc1nc(S(=O)(=O)Cl)cn1CC(F)(F)c1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride?
The InChIKey is QPKSFWBWPJSZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2S/c1-2-11-17-12(21(14,19)20)8-18(11)9-13(15,16)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride?
1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride has a molecular weight of 334.78 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-2-ethylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 116790221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).