1-(3-bromothiophen-2-yl)sulfonylpyrrole

C16H12Br2N2O4S4 — CID 70060816

IUPAC1-(3-bromothiophen-2-yl)sulfonylpyrrole
SMILESO=S(=O)(c1sccc1Br)n1cccc1.O=S(=O)(c1sccc1Br)n1cccc1
InChIInChI=1S/2C8H6BrNO2S2/c2*9-7-3-6-13-8(7)14(11,12)10-4-1-2-5-10/h2*1-6H
InChIKeyQAXJFLNVOZICIL-UHFFFAOYSA-N
MW584.36 g/mol
LogP5.10
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)sulfonylpyrrole

1-(3-bromothiophen-2-yl)sulfonylpyrrole (PubChem CID 70060816) has the molecular formula C16H12Br2N2O4S4 and a molecular weight of 584.36 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)sulfonylpyrrole.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)sulfonylpyrrole
PubChem CID70060816
Molecular FormulaC16H12Br2N2O4S4
Molecular Weight584.36 g/mol
Exact Mass581.80
IUPAC Name1-(3-bromothiophen-2-yl)sulfonylpyrrole
SMILESO=S(=O)(c1sccc1Br)n1cccc1.O=S(=O)(c1sccc1Br)n1cccc1
InChIInChI=1S/2C8H6BrNO2S2/c2*9-7-3-6-13-8(7)14(11,12)10-4-1-2-5-10/h2*1-6H
InChIKeyQAXJFLNVOZICIL-UHFFFAOYSA-N
XLogP5.10
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)sulfonylpyrrole?
The IUPAC name of 1-(3-bromothiophen-2-yl)sulfonylpyrrole (CID 70060816) is 1-(3-bromothiophen-2-yl)sulfonylpyrrole.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)sulfonylpyrrole?
The canonical SMILES for 1-(3-bromothiophen-2-yl)sulfonylpyrrole is O=S(=O)(c1sccc1Br)n1cccc1.O=S(=O)(c1sccc1Br)n1cccc1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)sulfonylpyrrole?
The InChIKey is QAXJFLNVOZICIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6BrNO2S2/c2*9-7-3-6-13-8(7)14(11,12)10-4-1-2-5-10/h2*1-6H.
What are the key properties of 1-(3-bromothiophen-2-yl)sulfonylpyrrole?
1-(3-bromothiophen-2-yl)sulfonylpyrrole has a molecular weight of 584.36 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)sulfonylpyrrole is sourced from PubChem (CID 70060816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).