4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid

C13H13NO6S — CID 115778042

IUPAC4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C13H13NO6S/c1-8-12(6-11(20-8)13(16)17)21(18,19)14-10-4-2-9(7-15)3-5-10/h2-6,14-15H,7H2,1H3,(H,16,17)
InChIKeyNJIBUSZAWIJGOP-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.58
Rot. Bonds5

About 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid

4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid (PubChem CID 115778042) has the molecular formula C13H13NO6S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid
PubChem CID115778042
Molecular FormulaC13H13NO6S
Molecular Weight311.32 g/mol
Exact Mass311.05
IUPAC Name4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C13H13NO6S/c1-8-12(6-11(20-8)13(16)17)21(18,19)14-10-4-2-9(7-15)3-5-10/h2-6,14-15H,7H2,1H3,(H,16,17)
InChIKeyNJIBUSZAWIJGOP-UHFFFAOYSA-N
XLogP1.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-bromophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62803058
4-[(3-chlorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805754
5-methyl-4-[(4-methylphenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62803246
4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804129
4-[(3-bromo-5-fluorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 71867044
4-[(2-fluorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62803239
4-[(1-benzylpyrazol-4-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 113229970
5-methyl-4-[(5-methyl-2-pyridinyl)sulfamoyl]furan-2-carboxylic acid
CID 62803253
5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid
CID 62804483
5-methyl-4-(pentan-3-ylsulfamoyl)furan-2-carboxylic acid
CID 62803052
4-(4-hydroxybutan-2-ylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 83177359
5-methyl-4-(pyridin-4-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804132

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid (CID 115778042) is 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is NJIBUSZAWIJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-8-12(6-11(20-8)13(16)17)21(18,19)14-10-4-2-9(7-15)3-5-10/h2-6,14-15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid?
4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 115778042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).