3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid

C12H17NO6S — CID 106305240

IUPAC3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCCOCCO)c1
InChIInChI=1S/C12H17NO6S/c14-6-8-19-7-2-5-13-20(17,18)11-4-1-3-10(9-11)12(15)16/h1,3-4,9,13-14H,2,5-8H2,(H,15,16)
InChIKeyPHYMMWXWGQNBJP-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.06
Rot. Bonds9

About 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid

3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid (PubChem CID 106305240) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
PubChem CID106305240
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCCOCCO)c1
InChIInChI=1S/C12H17NO6S/c14-6-8-19-7-2-5-13-20(17,18)11-4-1-3-10(9-11)12(15)16/h1,3-4,9,13-14H,2,5-8H2,(H,15,16)
InChIKeyPHYMMWXWGQNBJP-UHFFFAOYSA-N
XLogP0.06
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
CID 106395309
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-(propylsulfamoyl)benzoic acid
CID 2442822
benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
CID 173396773
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
3-(3-methoxypropylsulfamoyl)benzoate
CID 36691372
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
3-(2-hydroxyethylsulfamoyl)benzamide
CID 69287741

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid?
The IUPAC name of 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid (CID 106305240) is 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCCCOCCO)c1.
What is the InChIKey of 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid?
The InChIKey is PHYMMWXWGQNBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c14-6-8-19-7-2-5-13-20(17,18)11-4-1-3-10(9-11)12(15)16/h1,3-4,9,13-14H,2,5-8H2,(H,15,16).
What are the key properties of 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid?
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 106305240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).