5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid

C14H19NO7S — CID 2404298

IUPAC5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1C(=O)O
InChIInChI=1S/C14H19NO7S/c1-22-12-7-6-10(9-11(12)14(18)19)23(20,21)15-8-4-2-3-5-13(16)17/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyFTBSRFLZBDZZAK-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.32
Rot. Bonds10

About 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid

5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid (PubChem CID 2404298) has the molecular formula C14H19NO7S and a molecular weight of 345.37 g/mol. Its IUPAC name is 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid
PubChem CID2404298
Molecular FormulaC14H19NO7S
Molecular Weight345.37 g/mol
Exact Mass345.09
IUPAC Name5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1C(=O)O
InChIInChI=1S/C14H19NO7S/c1-22-12-7-6-10(9-11(12)14(18)19)23(20,21)15-8-4-2-3-5-13(16)17/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyFTBSRFLZBDZZAK-UHFFFAOYSA-N
XLogP1.32
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid (CID 2404298) is 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid?
The InChIKey is FTBSRFLZBDZZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7S/c1-22-12-7-6-10(9-11(12)14(18)19)23(20,21)15-8-4-2-3-5-13(16)17/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid?
5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid has a molecular weight of 345.37 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxypentylsulfamoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 2404298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).