tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate

C16H23ClFNO5S — CID 10340680

IUPACtert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(CCCl)CCOS(C)(=O)=O)cc1F
InChIInChI=1S/C16H23ClFNO5S/c1-16(2,3)24-15(20)13-6-5-12(11-14(13)18)19(8-7-17)9-10-23-25(4,21)22/h5-6,11H,7-10H2,1-4H3
InChIKeyMMOWBKBPPCIDEY-UHFFFAOYSA-N
MW395.88 g/mol
LogP2.80
Rot. Bonds8

About tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate

tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate (PubChem CID 10340680) has the molecular formula C16H23ClFNO5S and a molecular weight of 395.88 g/mol. Its IUPAC name is tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate
PubChem CID10340680
Molecular FormulaC16H23ClFNO5S
Molecular Weight395.88 g/mol
Exact Mass395.10
IUPAC Nametert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(CCCl)CCOS(C)(=O)=O)cc1F
InChIInChI=1S/C16H23ClFNO5S/c1-16(2,3)24-15(20)13-6-5-12(11-14(13)18)19(8-7-17)9-10-23-25(4,21)22/h5-6,11H,7-10H2,1-4H3
InChIKeyMMOWBKBPPCIDEY-UHFFFAOYSA-N
XLogP2.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate (CID 10340680) is tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(N(CCCl)CCOS(C)(=O)=O)cc1F.
What is the InChIKey of tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate?
The InChIKey is MMOWBKBPPCIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO5S/c1-16(2,3)24-15(20)13-6-5-12(11-14(13)18)19(8-7-17)9-10-23-25(4,21)22/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate?
tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate has a molecular weight of 395.88 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 10340680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).