4-(2-hydroxypropylsulfonylmethyl)benzoic acid

C11H14O5S — CID 66878090

IUPAC4-(2-hydroxypropylsulfonylmethyl)benzoic acid
SMILESCC(O)CS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(12)6-17(15,16)7-9-2-4-10(5-3-9)11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14)
InChIKeyBLCVPTXWKNQGDK-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.68
Rot. Bonds5

About 4-(2-hydroxypropylsulfonylmethyl)benzoic acid

4-(2-hydroxypropylsulfonylmethyl)benzoic acid (PubChem CID 66878090) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-(2-hydroxypropylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-hydroxypropylsulfonylmethyl)benzoic acid
PubChem CID66878090
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name4-(2-hydroxypropylsulfonylmethyl)benzoic acid
SMILESCC(O)CS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(12)6-17(15,16)7-9-2-4-10(5-3-9)11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14)
InChIKeyBLCVPTXWKNQGDK-UHFFFAOYSA-N
XLogP0.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-hydroxypropylsulfonylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
ethane-1,1-diol;terephthalic acid
CID 68971815
4-(butylsulfonylmethyl)benzoic acid
CID 43615606
4-(3-hydroxypropylsulfonylmethyl)benzoic acid
CID 82181897
tris(propane-1,2-diol);terephthalic acid
CID 70477156
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64914537
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
4-(3-methyl-2-sulfobutyl)benzoic acid
CID 151392441

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropylsulfonylmethyl)benzoic acid?
The IUPAC name of 4-(2-hydroxypropylsulfonylmethyl)benzoic acid (CID 66878090) is 4-(2-hydroxypropylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 4-(2-hydroxypropylsulfonylmethyl)benzoic acid?
The canonical SMILES for 4-(2-hydroxypropylsulfonylmethyl)benzoic acid is CC(O)CS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-hydroxypropylsulfonylmethyl)benzoic acid?
The InChIKey is BLCVPTXWKNQGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8(12)6-17(15,16)7-9-2-4-10(5-3-9)11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(2-hydroxypropylsulfonylmethyl)benzoic acid?
4-(2-hydroxypropylsulfonylmethyl)benzoic acid has a molecular weight of 258.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 66878090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).