5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid

C13H12O5S — CID 51550617

IUPAC5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
SMILESCOc1ccc([S@@](=O)Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C13H12O5S/c1-17-9-2-5-11(6-3-9)19(16)8-10-4-7-12(18-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)/t19-/m0/s1
InChIKeySBXGFFXICGTDMR-IBGZPJMESA-N
MW280.30 g/mol
LogP2.29
Rot. Bonds5

About 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid

5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid (PubChem CID 51550617) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
PubChem CID51550617
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
SMILESCOc1ccc([S@@](=O)Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C13H12O5S/c1-17-9-2-5-11(6-3-9)19(16)8-10-4-7-12(18-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)/t19-/m0/s1
InChIKeySBXGFFXICGTDMR-IBGZPJMESA-N
XLogP2.29
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid (CID 51550617) is 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid is COc1ccc([S@@](=O)Cc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid?
The InChIKey is SBXGFFXICGTDMR-IBGZPJMESA-N. The full InChI is InChI=1S/C13H12O5S/c1-17-9-2-5-11(6-3-9)19(16)8-10-4-7-12(18-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)/t19-/m0/s1.
What are the key properties of 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid?
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 51550617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).