5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid

C13H11BrO4S — CID 123106052

IUPAC5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Br)cc2)o1
InChIInChI=1S/C13H11BrO4S/c14-10-3-1-9(2-4-10)7-19(17)8-11-5-6-12(18-11)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyRGGWIOYPZZQHFO-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.19
Rot. Bonds5

About 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid

5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123106052) has the molecular formula C13H11BrO4S and a molecular weight of 343.20 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
PubChem CID123106052
Molecular FormulaC13H11BrO4S
Molecular Weight343.20 g/mol
Exact Mass341.96
IUPAC Name5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Br)cc2)o1
InChIInChI=1S/C13H11BrO4S/c14-10-3-1-9(2-4-10)7-19(17)8-11-5-6-12(18-11)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyRGGWIOYPZZQHFO-UHFFFAOYSA-N
XLogP3.19
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
5-[(2-hydrazinyl-2-oxoethyl)sulfinylmethyl]furan-2-carboxylic acid
CID 123122626
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid
CID 123120833
2-[(4-bromophenyl)methylsulfinyl]ethanol
CID 123105993
5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 53212367
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 46274516
5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 46371008
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
bis(5-carboxyfuran-2-yl)iodanium
CID 139729150

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid (CID 123106052) is 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)Cc2ccc(Br)cc2)o1.
What is the InChIKey of 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is RGGWIOYPZZQHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4S/c14-10-3-1-9(2-4-10)7-19(17)8-11-5-6-12(18-11)13(15)16/h1-6H,7-8H2,(H,15,16).
What are the key properties of 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 343.20 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123106052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).