methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate

C11H14FNO4S — CID 57247339

IUPACmethyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1CN(C)S(C)(=O)=O
InChIInChI=1S/C11H14FNO4S/c1-13(18(3,15)16)7-8-6-9(12)4-5-10(8)11(14)17-2/h4-6H,7H2,1-3H3
InChIKeyHTJAHQYBDHBPMM-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.00
Rot. Bonds4

About methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate

methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate (PubChem CID 57247339) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
PubChem CID57247339
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Namemethyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1CN(C)S(C)(=O)=O
InChIInChI=1S/C11H14FNO4S/c1-13(18(3,15)16)7-8-6-9(12)4-5-10(8)11(14)17-2/h4-6H,7H2,1-3H3
InChIKeyHTJAHQYBDHBPMM-UHFFFAOYSA-N
XLogP1.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phthalamic acid, N,N-dimethyl-, methyl ester
CID 213517
Methyl 2-[(methylamino)methyl]benzoate hydrochloride
CID 54593906
Methyl 2-(aminomethyl)-4-fluorobenzoate hydrochloride
CID 167723034
Ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate
CID 135057600
Ethyl 2-[(dimethylamino)methyl]-4-fluorobenzoate
CID 135059580
(2-Methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
CID 166437057
(3-Methoxycarbonylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
CID 166437229
Ethyl 2-[(dimethylamino)methyl]benzoate
CID 69236947
Methyl 2-[(Dimethylamino)methyl]benzoate
CID 74890580
Methyl 2-(isocyanatomethyl)benzoate
CID 122164803
Methyl 5-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 53597403
Methyl 5-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 56789673

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate (CID 57247339) is methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate is COC(=O)c1ccc(F)cc1CN(C)S(C)(=O)=O.
What is the InChIKey of methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The InChIKey is HTJAHQYBDHBPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-13(18(3,15)16)7-8-6-9(12)4-5-10(8)11(14)17-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate has a molecular weight of 275.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate is sourced from PubChem (CID 57247339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).