4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid

C15H12FNO4S — CID 173201647

IUPAC4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=CN(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12FNO4S/c16-17(22(20,21)14-4-2-1-3-5-14)11-10-12-6-8-13(9-7-12)15(18)19/h1-11H,(H,18,19)
InChIKeyUDVXQBJFQDCVJH-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.93
Rot. Bonds5

About 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid

4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid (PubChem CID 173201647) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid
PubChem CID173201647
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=CN(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12FNO4S/c16-17(22(20,21)14-4-2-1-3-5-14)11-10-12-6-8-13(9-7-12)15(18)19/h1-11H,(H,18,19)
InChIKeyUDVXQBJFQDCVJH-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-N-[(E)-2-(4-fluorophenyl)ethenyl]benzenesulfonamide
CID 132820884
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 12017709
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid
CID 23378603
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
benzoic acid;sulfuryl difluoride
CID 22153377
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
N-[2-(4-methoxyphenyl)ethenyl]-N-methylbenzenesulfonamide
CID 91458005
benzaldehyde;4-(dipropylsulfamoyl)benzoic acid
CID 146382115

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid (CID 173201647) is 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid is O=C(O)c1ccc(C=CN(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid?
The InChIKey is UDVXQBJFQDCVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c16-17(22(20,21)14-4-2-1-3-5-14)11-10-12-6-8-13(9-7-12)15(18)19/h1-11H,(H,18,19).
What are the key properties of 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid?
4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid is sourced from PubChem (CID 173201647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).