1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone

C12H7BrClFO3S2 — CID 64637850

IUPAC1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(Br)s1
InChIInChI=1S/C12H7BrClFO3S2/c13-12-4-3-11(19-12)10(16)6-20(17,18)7-1-2-9(15)8(14)5-7/h1-5H,6H2
InChIKeyQMTNAJSHIBZGQD-UHFFFAOYSA-N
MW397.67 g/mol
LogP3.96
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone

1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone (PubChem CID 64637850) has the molecular formula C12H7BrClFO3S2 and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone
PubChem CID64637850
Molecular FormulaC12H7BrClFO3S2
Molecular Weight397.67 g/mol
Exact Mass395.87
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(Br)s1
InChIInChI=1S/C12H7BrClFO3S2/c13-12-4-3-11(19-12)10(16)6-20(17,18)7-1-2-9(15)8(14)5-7/h1-5H,6H2
InChIKeyQMTNAJSHIBZGQD-UHFFFAOYSA-N
XLogP3.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.67
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone (CID 64637850) is 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone is O=C(CS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone?
The InChIKey is QMTNAJSHIBZGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFO3S2/c13-12-4-3-11(19-12)10(16)6-20(17,18)7-1-2-9(15)8(14)5-7/h1-5H,6H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone?
1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone has a molecular weight of 397.67 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfonylethanone is sourced from PubChem (CID 64637850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).