5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid

C13H14N2O5S — CID 117224846

IUPAC5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
SMILESCn1c(S(C)(=O)=O)nc(C(=O)O)c1Cc1cccc(O)c1
InChIInChI=1S/C13H14N2O5S/c1-15-10(7-8-4-3-5-9(16)6-8)11(12(17)18)14-13(15)21(2,19)20/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyXZRLQSYHKWFXEZ-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.82
Rot. Bonds4

About 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid

5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid (PubChem CID 117224846) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
PubChem CID117224846
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
SMILESCn1c(S(C)(=O)=O)nc(C(=O)O)c1Cc1cccc(O)c1
InChIInChI=1S/C13H14N2O5S/c1-15-10(7-8-4-3-5-9(16)6-8)11(12(17)18)14-13(15)21(2,19)20/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyXZRLQSYHKWFXEZ-UHFFFAOYSA-N
XLogP0.82
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The IUPAC name of 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid (CID 117224846) is 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid is Cn1c(S(C)(=O)=O)nc(C(=O)O)c1Cc1cccc(O)c1.
What is the InChIKey of 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The InChIKey is XZRLQSYHKWFXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-15-10(7-8-4-3-5-9(16)6-8)11(12(17)18)14-13(15)21(2,19)20/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)methyl]-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid is sourced from PubChem (CID 117224846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).