3-(3-hydroxypropylsulfamoylmethyl)benzoic acid

C11H15NO5S — CID 43499122

IUPAC3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCCCO)c1
InChIInChI=1S/C11H15NO5S/c13-6-2-5-12-18(16,17)8-9-3-1-4-10(7-9)11(14)15/h1,3-4,7,12-13H,2,5-6,8H2,(H,14,15)
InChIKeyDXPCHQVZZOHODE-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.19
Rot. Bonds7

About 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid

3-(3-hydroxypropylsulfamoylmethyl)benzoic acid (PubChem CID 43499122) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
PubChem CID43499122
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCCCO)c1
InChIInChI=1S/C11H15NO5S/c13-6-2-5-12-18(16,17)8-9-3-1-4-10(7-9)11(14)15/h1,3-4,7,12-13H,2,5-6,8H2,(H,14,15)
InChIKeyDXPCHQVZZOHODE-UHFFFAOYSA-N
XLogP0.19
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid
CID 114755957
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
CID 116812710
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106348589
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid (CID 43499122) is 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NCCCO)c1.
What is the InChIKey of 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid?
The InChIKey is DXPCHQVZZOHODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c13-6-2-5-12-18(16,17)8-9-3-1-4-10(7-9)11(14)15/h1,3-4,7,12-13H,2,5-6,8H2,(H,14,15).
What are the key properties of 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid?
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 43499122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).