[3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate

C20H16F3NO4S — CID 139252306

IUPAC[3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccc2)c(-c2ccccc2)cn1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO4S/c1-14(25)28-13-18-19(16-10-6-3-7-11-16)17(15-8-4-2-5-9-15)12-24(18)29(26,27)20(21,22)23/h2-12H,13H2,1H3
InChIKeyXQZJQAJZFQPJHF-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.58
Rot. Bonds5

About [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate

[3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate (PubChem CID 139252306) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate
PubChem CID139252306
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name[3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccc2)c(-c2ccccc2)cn1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO4S/c1-14(25)28-13-18-19(16-10-6-3-7-11-16)17(15-8-4-2-5-9-15)12-24(18)29(26,27)20(21,22)23/h2-12H,13H2,1H3
InChIKeyXQZJQAJZFQPJHF-UHFFFAOYSA-N
XLogP4.58
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate?
The IUPAC name of [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate (CID 139252306) is [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate?
The canonical SMILES for [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate is CC(=O)OCc1c(-c2ccccc2)c(-c2ccccc2)cn1S(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate?
The InChIKey is XQZJQAJZFQPJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-14(25)28-13-18-19(16-10-6-3-7-11-16)17(15-8-4-2-5-9-15)12-24(18)29(26,27)20(21,22)23/h2-12H,13H2,1H3.
What are the key properties of [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate?
[3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate has a molecular weight of 423.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate is sourced from PubChem (CID 139252306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).