methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate

C14H18FNO5S — CID 98753988

IUPACmethyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1C[C@@H](C)OC[C@@H]1C
InChIInChI=1S/C14H18FNO5S/c1-9-8-21-10(2)7-16(9)22(18,19)13-6-11(15)4-5-12(13)14(17)20-3/h4-6,9-10H,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyMAGFWRXEKJNKKI-VHSXEESVSA-N
MW331.37 g/mol
LogP1.41
Rot. Bonds3

About methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate

methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate (PubChem CID 98753988) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate
PubChem CID98753988
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1C[C@@H](C)OC[C@@H]1C
InChIInChI=1S/C14H18FNO5S/c1-9-8-21-10(2)7-16(9)22(18,19)13-6-11(15)4-5-12(13)14(17)20-3/h4-6,9-10H,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyMAGFWRXEKJNKKI-VHSXEESVSA-N
XLogP1.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate?
The IUPAC name of methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate (CID 98753988) is methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)N1C[C@@H](C)OC[C@@H]1C.
What is the InChIKey of methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate?
The InChIKey is MAGFWRXEKJNKKI-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-9-8-21-10(2)7-16(9)22(18,19)13-6-11(15)4-5-12(13)14(17)20-3/h4-6,9-10H,7-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate?
methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate has a molecular weight of 331.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate is sourced from PubChem (CID 98753988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).