3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate

C12H16FNO4S — CID 103297902

IUPAC3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCCS(C)(=O)=O)c1F
InChIInChI=1S/C12H16FNO4S/c1-8-6-9(14)7-10(11(8)13)12(15)18-4-3-5-19(2,16)17/h6-7H,3-5,14H2,1-2H3
InChIKeyCIGIJJVBDKUJKY-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.31
Rot. Bonds5

About 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate

3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297902) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297902
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCCS(C)(=O)=O)c1F
InChIInChI=1S/C12H16FNO4S/c1-8-6-9(14)7-10(11(8)13)12(15)18-4-3-5-19(2,16)17/h6-7H,3-5,14H2,1-2H3
InChIKeyCIGIJJVBDKUJKY-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297988

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297902) is 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCCCS(C)(=O)=O)c1F.
What is the InChIKey of 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is CIGIJJVBDKUJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8-6-9(14)7-10(11(8)13)12(15)18-4-3-5-19(2,16)17/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate?
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 289.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).