3-methylsulfonylpropyl 3-amino-4-fluorobenzoate

C11H14FNO4S — CID 63191963

IUPAC3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
SMILESCS(=O)(=O)CCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H14FNO4S/c1-18(15,16)6-2-5-17-11(14)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6,13H2,1H3
InChIKeyQHSONOXRAARMPS-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.00
Rot. Bonds5

About 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate

3-methylsulfonylpropyl 3-amino-4-fluorobenzoate (PubChem CID 63191963) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
PubChem CID63191963
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
SMILESCS(=O)(=O)CCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H14FNO4S/c1-18(15,16)6-2-5-17-11(14)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6,13H2,1H3
InChIKeyQHSONOXRAARMPS-UHFFFAOYSA-N
XLogP1.00
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.00
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

2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
propyl 3-amino-4-fluorobenzoate
CID 60834719
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate?
The IUPAC name of 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate (CID 63191963) is 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate?
The canonical SMILES for 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate is CS(=O)(=O)CCCOC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate?
The InChIKey is QHSONOXRAARMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-18(15,16)6-2-5-17-11(14)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6,13H2,1H3.
What are the key properties of 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate?
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate has a molecular weight of 275.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 63191963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).