2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid

C7H8F3NO4S — CID 172732697

IUPAC2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7NO2S.C2HF3O2/c1-9(7,8)5-3-2-4-6-5;3-2(4,5)1(6)7/h2-4,6H,1H3;(H,6,7)
InChIKeyHZXLSQNSWWQRCN-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.05
Rot. Bonds1

About 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid

2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 172732697) has the molecular formula C7H8F3NO4S and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid
PubChem CID172732697
Molecular FormulaC7H8F3NO4S
Molecular Weight259.21 g/mol
Exact Mass259.01
IUPAC Name2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7NO2S.C2HF3O2/c1-9(7,8)5-3-2-4-6-5;3-2(4,5)1(6)7/h2-4,6H,1H3;(H,6,7)
InChIKeyHZXLSQNSWWQRCN-UHFFFAOYSA-N
XLogP1.05
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid (CID 172732697) is 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is HZXLSQNSWWQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S.C2HF3O2/c1-9(7,8)5-3-2-4-6-5;3-2(4,5)1(6)7/h2-4,6H,1H3;(H,6,7).
What are the key properties of 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid?
2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 259.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1H-pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172732697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).