3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid

C17H19NO5S — CID 56871507

IUPAC3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2CO)c1
InChIInChI=1S/C17H19NO5S/c1-11(2)18-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21)
InChIKeyCBGOXHROGZQCKL-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.23
Rot. Bonds6

About 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid

3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 56871507) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID56871507
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2CO)c1
InChIInChI=1S/C17H19NO5S/c1-11(2)18-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21)
InChIKeyCBGOXHROGZQCKL-UHFFFAOYSA-N
XLogP2.23
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid (CID 56871507) is 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is CBGOXHROGZQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11(2)18-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 56871507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).