3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid

C14H12FNO5S — CID 169373067

IUPAC3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cc(F)c2O)cc1
InChIInChI=1S/C14H12FNO5S/c1-8-2-4-10(5-3-8)22(20,21)16-12-7-9(14(18)19)6-11(15)13(12)17/h2-7,16-17H,1H3,(H,18,19)
InChIKeyFRYOSBIHWVKWOF-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.34
Rot. Bonds4

About 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid

3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 169373067) has the molecular formula C14H12FNO5S and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID169373067
Molecular FormulaC14H12FNO5S
Molecular Weight325.32 g/mol
Exact Mass325.04
IUPAC Name3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cc(F)c2O)cc1
InChIInChI=1S/C14H12FNO5S/c1-8-2-4-10(5-3-8)22(20,21)16-12-7-9(14(18)19)6-11(15)13(12)17/h2-7,16-17H,1H3,(H,18,19)
InChIKeyFRYOSBIHWVKWOF-UHFFFAOYSA-N
XLogP2.34
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 169371323
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 16771674
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
N-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 134040597
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
6-(azepan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53056795

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 169373067) is 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cc(F)c2O)cc1.
What is the InChIKey of 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is FRYOSBIHWVKWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO5S/c1-8-2-4-10(5-3-8)22(20,21)16-12-7-9(14(18)19)6-11(15)13(12)17/h2-7,16-17H,1H3,(H,18,19).
What are the key properties of 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 169373067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).