2-propylsulfonylethyl 4-amino-3-fluorobenzoate

C12H16FNO4S — CID 106728823

IUPAC2-propylsulfonylethyl 4-amino-3-fluorobenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-2-6-19(16,17)7-5-18-12(15)9-3-4-11(14)10(13)8-9/h3-4,8H,2,5-7,14H2,1H3
InChIKeyVNCSAZQAKJWAHO-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.39
Rot. Bonds6

About 2-propylsulfonylethyl 4-amino-3-fluorobenzoate

2-propylsulfonylethyl 4-amino-3-fluorobenzoate (PubChem CID 106728823) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-propylsulfonylethyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name2-propylsulfonylethyl 4-amino-3-fluorobenzoate
PubChem CID106728823
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-propylsulfonylethyl 4-amino-3-fluorobenzoate
SMILESCCCS(=O)(=O)CCOC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-2-6-19(16,17)7-5-18-12(15)9-3-4-11(14)10(13)8-9/h3-4,8H,2,5-7,14H2,1H3
InChIKeyVNCSAZQAKJWAHO-UHFFFAOYSA-N
XLogP1.39
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
CID 106728906
propyl 3-amino-4-fluorobenzoate
CID 60834719
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 116547249
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylethyl 4-amino-3-fluorobenzoate?
The IUPAC name of 2-propylsulfonylethyl 4-amino-3-fluorobenzoate (CID 106728823) is 2-propylsulfonylethyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for 2-propylsulfonylethyl 4-amino-3-fluorobenzoate?
The canonical SMILES for 2-propylsulfonylethyl 4-amino-3-fluorobenzoate is CCCS(=O)(=O)CCOC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 2-propylsulfonylethyl 4-amino-3-fluorobenzoate?
The InChIKey is VNCSAZQAKJWAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-2-6-19(16,17)7-5-18-12(15)9-3-4-11(14)10(13)8-9/h3-4,8H,2,5-7,14H2,1H3.
What are the key properties of 2-propylsulfonylethyl 4-amino-3-fluorobenzoate?
2-propylsulfonylethyl 4-amino-3-fluorobenzoate has a molecular weight of 289.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonylethyl 4-amino-3-fluorobenzoate is sourced from PubChem (CID 106728823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).