2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid

C12H9FINO5S2 — CID 151058516

IUPAC2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1cc(F)cc(I)c1
InChIInChI=1S/C12H9FINO5S2/c13-8-4-7(5-9(14)6-8)12-10(21(15,16)17)2-1-3-11(12)22(18,19)20/h1-6H,(H2,15,16,17)(H,18,19,20)
InChIKeyMFQWPWLZWAOQFD-UHFFFAOYSA-N
MW457.24 g/mol
LogP1.99
Rot. Bonds3

About 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid

2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid (PubChem CID 151058516) has the molecular formula C12H9FINO5S2 and a molecular weight of 457.24 g/mol. Its IUPAC name is 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid
PubChem CID151058516
Molecular FormulaC12H9FINO5S2
Molecular Weight457.24 g/mol
Exact Mass456.90
IUPAC Name2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1cc(F)cc(I)c1
InChIInChI=1S/C12H9FINO5S2/c13-8-4-7(5-9(14)6-8)12-10(21(15,16)17)2-1-3-11(12)22(18,19)20/h1-6H,(H2,15,16,17)(H,18,19,20)
InChIKeyMFQWPWLZWAOQFD-UHFFFAOYSA-N
XLogP1.99
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid
CID 174559040
2-(3-fluoro-4-hydroxyphenyl)-3-sulfamoylbenzenesulfonic acid
CID 151195797
2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid
CID 150494548
2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid
CID 150255452
2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid
CID 151310907
biphenylene-1,5-disulfonic acid
CID 165163925
4-fluoro-2-iodobenzenesulfonamide
CID 112729762
1,3,5-trichloro-2-(3-fluoro-5-iodophenyl)benzene
CID 134630140
2-fluoro-5-(4-methoxyphenyl)-3-sulfamoylbenzenesulfonic acid
CID 172763228
2-[2-(4-fluorophenyl)phenyl]benzenesulfonamide
CID 23217342
1,2-dichloro-3-(3-fluoro-5-iodophenyl)benzene
CID 119014852
2-amino-3-iodobenzenesulfonamide
CID 118996244

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid (CID 151058516) is 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid is NS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1cc(F)cc(I)c1.
What is the InChIKey of 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid?
The InChIKey is MFQWPWLZWAOQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FINO5S2/c13-8-4-7(5-9(14)6-8)12-10(21(15,16)17)2-1-3-11(12)22(18,19)20/h1-6H,(H2,15,16,17)(H,18,19,20).
What are the key properties of 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid?
2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid has a molecular weight of 457.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 151058516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).