2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid

C13H12FNO6S2 — CID 172763228

IUPAC2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid
SMILESCOc1ccc(-c2cc(S(N)(=O)=O)c(F)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H12FNO6S2/c1-21-10-4-2-8(3-5-10)9-6-11(22(15,16)17)13(14)12(7-9)23(18,19)20/h2-7H,1H3,(H2,15,16,17)(H,18,19,20)
InChIKeyLYYIDBOQYVFNMI-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.40
Rot. Bonds4

About 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid

2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid (PubChem CID 172763228) has the molecular formula C13H12FNO6S2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid
PubChem CID172763228
Molecular FormulaC13H12FNO6S2
Molecular Weight361.37 g/mol
Exact Mass361.01
IUPAC Name2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid
SMILESCOc1ccc(-c2cc(S(N)(=O)=O)c(F)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H12FNO6S2/c1-21-10-4-2-8(3-5-10)9-6-11(22(15,16)17)13(14)12(7-9)23(18,19)20/h2-7H,1H3,(H2,15,16,17)(H,18,19,20)
InChIKeyLYYIDBOQYVFNMI-UHFFFAOYSA-N
XLogP1.40
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid (CID 172763228) is 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid is COc1ccc(-c2cc(S(N)(=O)=O)c(F)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid?
The InChIKey is LYYIDBOQYVFNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO6S2/c1-21-10-4-2-8(3-5-10)9-6-11(22(15,16)17)13(14)12(7-9)23(18,19)20/h2-7H,1H3,(H2,15,16,17)(H,18,19,20).
What are the key properties of 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid?
2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid has a molecular weight of 361.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 172763228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).