2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid

C17H18FNO6S — CID 90816577

IUPAC2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid
SMILESCOc1ccc(OCCCS(=O)(=O)Nc2cccc(C(=O)O)c2F)cc1
InChIInChI=1S/C17H18FNO6S/c1-24-12-6-8-13(9-7-12)25-10-3-11-26(22,23)19-15-5-2-4-14(16(15)18)17(20)21/h2,4-9,19H,3,10-11H2,1H3,(H,20,21)
InChIKeyJYBNDRZSXZNZBY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.74
Rot. Bonds9

About 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid

2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid (PubChem CID 90816577) has the molecular formula C17H18FNO6S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid
PubChem CID90816577
Molecular FormulaC17H18FNO6S
Molecular Weight383.40 g/mol
Exact Mass383.08
IUPAC Name2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid
SMILESCOc1ccc(OCCCS(=O)(=O)Nc2cccc(C(=O)O)c2F)cc1
InChIInChI=1S/C17H18FNO6S/c1-24-12-6-8-13(9-7-12)25-10-3-11-26(22,23)19-15-5-2-4-14(16(15)18)17(20)21/h2,4-9,19H,3,10-11H2,1H3,(H,20,21)
InChIKeyJYBNDRZSXZNZBY-UHFFFAOYSA-N
XLogP2.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
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 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid (CID 90816577) is 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid is COc1ccc(OCCCS(=O)(=O)Nc2cccc(C(=O)O)c2F)cc1.
What is the InChIKey of 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid?
The InChIKey is JYBNDRZSXZNZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO6S/c1-24-12-6-8-13(9-7-12)25-10-3-11-26(22,23)19-15-5-2-4-14(16(15)18)17(20)21/h2,4-9,19H,3,10-11H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid?
2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[3-(4-methoxyphenoxy)propylsulfonylamino]benzoic acid is sourced from PubChem (CID 90816577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).