5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid

C12H8BrClO3S — CID 113371607

IUPAC5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(SCc2ccc(Br)o2)ccc1Cl
InChIInChI=1S/C12H8BrClO3S/c13-11-4-1-7(17-11)6-18-8-2-3-10(14)9(5-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyORSRFBXWIZJIDI-UHFFFAOYSA-N
MW347.62 g/mol
LogP4.69
Rot. Bonds4

About 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid

5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid (PubChem CID 113371607) has the molecular formula C12H8BrClO3S and a molecular weight of 347.62 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid
PubChem CID113371607
Molecular FormulaC12H8BrClO3S
Molecular Weight347.62 g/mol
Exact Mass345.91
IUPAC Name5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(SCc2ccc(Br)o2)ccc1Cl
InChIInChI=1S/C12H8BrClO3S/c13-11-4-1-7(17-11)6-18-8-2-3-10(14)9(5-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyORSRFBXWIZJIDI-UHFFFAOYSA-N
XLogP4.69
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
2-[(5-bromofuran-2-yl)methoxy]-5-chlorobenzoic acid
CID 61379285
2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
CID 82365787
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 107114002

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid (CID 113371607) is 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid is O=C(O)c1cc(SCc2ccc(Br)o2)ccc1Cl.
What is the InChIKey of 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid?
The InChIKey is ORSRFBXWIZJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO3S/c13-11-4-1-7(17-11)6-18-8-2-3-10(14)9(5-8)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid?
5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid has a molecular weight of 347.62 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid is sourced from PubChem (CID 113371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).