propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate

C12H16FNO4S — CID 80689675

IUPACpropyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate
SMILESCCCOC(=O)c1c(N)ccc(CS(C)(=O)=O)c1F
InChIInChI=1S/C12H16FNO4S/c1-3-6-18-12(15)10-9(14)5-4-8(11(10)13)7-19(2,16)17/h4-5H,3,6-7,14H2,1-2H3
InChIKeyMRMTVLKIVWYEKF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.52
Rot. Bonds5

About propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate

propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate (PubChem CID 80689675) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namepropyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate
PubChem CID80689675
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Namepropyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate
SMILESCCCOC(=O)c1c(N)ccc(CS(C)(=O)=O)c1F
InChIInChI=1S/C12H16FNO4S/c1-3-6-18-12(15)10-9(14)5-4-8(11(10)13)7-19(2,16)17/h4-5H,3,6-7,14H2,1-2H3
InChIKeyMRMTVLKIVWYEKF-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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

propyl 2-amino-6-fluorobenzoate
CID 43443196
butyl 3-amino-2,6-difluorobenzoate
CID 70315596
propyl 2-amino-5-(2-methylsulfonylethyl)benzoate
CID 115326295
propyl 6-amino-2-oxo-1H-quinoline-5-carboxylate
CID 63240270
propyl 3-amino-4-fluorobenzoate
CID 60834719
propyl 2-fluoro-6-methylbenzoate
CID 135122544
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate
CID 63010942
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
propyl 4-ethylsulfonylbenzoate
CID 142374823
propyl 2-chloro-6-fluorobenzoate
CID 43389524
propyl 3-amino-4-propylbenzoate
CID 175274272

Frequently Asked Questions

What is the IUPAC name of propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate?
The IUPAC name of propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate (CID 80689675) is propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate is CCCOC(=O)c1c(N)ccc(CS(C)(=O)=O)c1F.
What is the InChIKey of propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate?
The InChIKey is MRMTVLKIVWYEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-6-18-12(15)10-9(14)5-4-8(11(10)13)7-19(2,16)17/h4-5H,3,6-7,14H2,1-2H3.
What are the key properties of propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate?
propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate has a molecular weight of 289.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 80689675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).