5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid

C12H10O7S — CID 123122768

IUPAC5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(C(=O)O)o2)o1
InChIInChI=1S/C12H10O7S/c13-11(14)9-3-1-7(18-9)5-20(17)6-8-2-4-10(19-8)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyMUXRZJOJIOEWPD-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.72
Rot. Bonds6

About 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid

5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122768) has the molecular formula C12H10O7S and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
PubChem CID123122768
Molecular FormulaC12H10O7S
Molecular Weight298.27 g/mol
Exact Mass298.01
IUPAC Name5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(C(=O)O)o2)o1
InChIInChI=1S/C12H10O7S/c13-11(14)9-3-1-7(18-9)5-20(17)6-8-2-4-10(19-8)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyMUXRZJOJIOEWPD-UHFFFAOYSA-N
XLogP1.72
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123106052
5-[(2-hydrazinyl-2-oxoethyl)sulfinylmethyl]furan-2-carboxylic acid
CID 123122626
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid
CID 123120833
5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 53212367
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
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
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
5-(ethylsulfinylmethyl)furan-2-carboxamide
CID 175437195
5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 61304332

Frequently Asked Questions

What is the IUPAC name of 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid (CID 123122768) is 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)Cc2ccc(C(=O)O)o2)o1.
What is the InChIKey of 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is MUXRZJOJIOEWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7S/c13-11(14)9-3-1-7(18-9)5-20(17)6-8-2-4-10(19-8)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid?
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).