2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid

C11H13NO7S — CID 43342335

IUPAC2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(OCCCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H13NO7S/c12-20(17,18)7-3-4-9(8(6-7)11(15)16)19-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)(H,15,16)(H2,12,17,18)
InChIKeyLXZNCQAQYPIIHH-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.28
Rot. Bonds7

About 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid

2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid (PubChem CID 43342335) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
PubChem CID43342335
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(OCCCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H13NO7S/c12-20(17,18)7-3-4-9(8(6-7)11(15)16)19-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)(H,15,16)(H2,12,17,18)
InChIKeyLXZNCQAQYPIIHH-UHFFFAOYSA-N
XLogP0.28
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.28
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

2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
CID 82913282
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
2-(3-amino-2-methyl-3-oxopropoxy)-5-sulfamoylbenzoic acid
CID 82921997
2-(4-bromobutoxy)-5-sulfobenzoic acid
CID 139648923
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
2-(2-bromo-4-sulfamoylphenoxy)acetic acid
CID 43164345
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid?
The IUPAC name of 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid (CID 43342335) is 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1ccc(OCCCC(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid?
The InChIKey is LXZNCQAQYPIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7S/c12-20(17,18)7-3-4-9(8(6-7)11(15)16)19-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)(H,15,16)(H2,12,17,18).
What are the key properties of 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid?
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid has a molecular weight of 303.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 43342335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).