3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid

C11H6BrClO2S — CID 107989805

IUPAC3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2sccc2Br)c1
InChIInChI=1S/C11H6BrClO2S/c12-8-3-4-16-10(8)7-5-6(11(14)15)1-2-9(7)13/h1-5H,(H,14,15)
InChIKeyKVGXXQIZIRIGPM-UHFFFAOYSA-N
MW317.59 g/mol
LogP4.53
Rot. Bonds2

About 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid

3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid (PubChem CID 107989805) has the molecular formula C11H6BrClO2S and a molecular weight of 317.59 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid
PubChem CID107989805
Molecular FormulaC11H6BrClO2S
Molecular Weight317.59 g/mol
Exact Mass315.90
IUPAC Name3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2sccc2Br)c1
InChIInChI=1S/C11H6BrClO2S/c12-8-3-4-16-10(8)7-5-6(11(14)15)1-2-9(7)13/h1-5H,(H,14,15)
InChIKeyKVGXXQIZIRIGPM-UHFFFAOYSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid?
The IUPAC name of 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid (CID 107989805) is 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(-c2sccc2Br)c1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid?
The InChIKey is KVGXXQIZIRIGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClO2S/c12-8-3-4-16-10(8)7-5-6(11(14)15)1-2-9(7)13/h1-5H,(H,14,15).
What are the key properties of 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid?
3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid has a molecular weight of 317.59 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid is sourced from PubChem (CID 107989805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).