2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate

C20H19NO4S — CID 57016083

IUPAC2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCn1cccc1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO4S/c1-16-8-5-6-12-19(16)26(23,24)25-15-14-21-13-7-11-18(21)20(22)17-9-3-2-4-10-17/h2-13H,14-15H2,1H3
InChIKeyDULHQZHIHQXICX-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.43
Rot. Bonds7

About 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate

2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate (PubChem CID 57016083) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate
PubChem CID57016083
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCn1cccc1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO4S/c1-16-8-5-6-12-19(16)26(23,24)25-15-14-21-13-7-11-18(21)20(22)17-9-3-2-4-10-17/h2-13H,14-15H2,1H3
InChIKeyDULHQZHIHQXICX-UHFFFAOYSA-N
XLogP3.43
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate?
The IUPAC name of 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate (CID 57016083) is 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate?
The canonical SMILES for 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCCn1cccc1C(=O)c1ccccc1.
What is the InChIKey of 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate?
The InChIKey is DULHQZHIHQXICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-16-8-5-6-12-19(16)26(23,24)25-15-14-21-13-7-11-18(21)20(22)17-9-3-2-4-10-17/h2-13H,14-15H2,1H3.
What are the key properties of 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate?
2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate has a molecular weight of 369.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylpyrrol-1-yl)ethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 57016083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).