2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate

C12H16FNO4S — CID 106728821

IUPAC2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
SMILESCC(C)S(=O)(=O)CCOC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-8(2)19(16,17)6-5-18-12(15)9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyPEYYCUHHJCSGBM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.39
Rot. Bonds5

About 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate

2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate (PubChem CID 106728821) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
PubChem CID106728821
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
SMILESCC(C)S(=O)(=O)CCOC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-8(2)19(16,17)6-5-18-12(15)9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyPEYYCUHHJCSGBM-UHFFFAOYSA-N
XLogP1.39
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
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-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
CID 106728863
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate?
The IUPAC name of 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate (CID 106728821) is 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate?
The canonical SMILES for 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate is CC(C)S(=O)(=O)CCOC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate?
The InChIKey is PEYYCUHHJCSGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(2)19(16,17)6-5-18-12(15)9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate?
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate has a molecular weight of 289.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate is sourced from PubChem (CID 106728821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).