5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid

C13H12O6S — CID 106947214

IUPAC5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(O)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C13H12O6S/c1-20(17,18)9-4-2-8(3-5-9)12(14)10-6-7-11(19-10)13(15)16/h2-7,12,14H,1H3,(H,15,16)
InChIKeyDDXCADZOQPTPDP-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.46
Rot. Bonds4

About 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid

5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid (PubChem CID 106947214) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid
PubChem CID106947214
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(O)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C13H12O6S/c1-20(17,18)9-4-2-8(3-5-9)12(14)10-6-7-11(19-10)13(15)16/h2-7,12,14H,1H3,(H,15,16)
InChIKeyDDXCADZOQPTPDP-UHFFFAOYSA-N
XLogP1.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[hydroxy(thiophen-3-yl)methyl]furan-2-carboxylic acid
CID 106945921
5-[(6-bromonaphthalen-2-yl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947224
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
furan-2,5-dicarboxylic acid;indigane
CID 174700126
5-[(1S)-1-hydroxy-2,2-dimethylpropyl]furan-2-carboxylic acid
CID 170903953
5-[furan-2-yl(hydroxy)methyl]furan-2-carboxylic acid
CID 106945911
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
CID 67747060
3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
CID 122174175

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid (CID 106947214) is 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid is CS(=O)(=O)c1ccc(C(O)c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid?
The InChIKey is DDXCADZOQPTPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S/c1-20(17,18)9-4-2-8(3-5-9)12(14)10-6-7-11(19-10)13(15)16/h2-7,12,14H,1H3,(H,15,16).
What are the key properties of 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid?
5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 106947214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).