5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid

C10H12FNO5S — CID 81435615

IUPAC5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
SMILESCCONS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C10H12FNO5S/c1-3-17-12-18(15,16)7-4-6(2)9(11)8(5-7)10(13)14/h4-5,12H,3H2,1-2H3,(H,13,14)
InChIKeyFCFVLOJRYBKVHK-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.06
Rot. Bonds5

About 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid

5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid (PubChem CID 81435615) has the molecular formula C10H12FNO5S and a molecular weight of 277.27 g/mol. Its IUPAC name is 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
PubChem CID81435615
Molecular FormulaC10H12FNO5S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
SMILESCCONS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C10H12FNO5S/c1-3-17-12-18(15,16)7-4-6(2)9(11)8(5-7)10(13)14/h4-5,12H,3H2,1-2H3,(H,13,14)
InChIKeyFCFVLOJRYBKVHK-UHFFFAOYSA-N
XLogP1.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(ethoxysulfamoyl)-2-hydroxybenzoic acid
CID 60700742
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 82924057
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
N-ethoxy-3,5-difluorobenzenesulfonamide
CID 60700443
2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
CID 81434533
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81426683

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid (CID 81435615) is 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid is CCONS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1.
What is the InChIKey of 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid?
The InChIKey is FCFVLOJRYBKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO5S/c1-3-17-12-18(15,16)7-4-6(2)9(11)8(5-7)10(13)14/h4-5,12H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid?
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid has a molecular weight of 277.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 81435615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).