methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate

C12H13ClFNO5S — CID 78926104

IUPACmethyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCO1
InChIInChI=1S/C12H13ClFNO5S/c1-19-12(16)11-7-15(4-5-20-11)21(17,18)8-2-3-10(14)9(13)6-8/h2-3,6,11H,4-5,7H2,1H3
InChIKeyLMXHRBBQKLMATM-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.04
Rot. Bonds3

About methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate

methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate (PubChem CID 78926104) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
PubChem CID78926104
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Namemethyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCO1
InChIInChI=1S/C12H13ClFNO5S/c1-19-12(16)11-7-15(4-5-20-11)21(17,18)8-2-3-10(14)9(13)6-8/h2-3,6,11H,4-5,7H2,1H3
InChIKeyLMXHRBBQKLMATM-UHFFFAOYSA-N
XLogP1.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533508
methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
CID 115536259
methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
CID 78927097
4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2,5-difluorophenoxy)methyl]morpholine
CID 3870387
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
4-(3-chloro-4-fluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2938439
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate?
The IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate (CID 78926104) is methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCO1.
What is the InChIKey of methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate?
The InChIKey is LMXHRBBQKLMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-19-12(16)11-7-15(4-5-20-11)21(17,18)8-2-3-10(14)9(13)6-8/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate?
methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate is sourced from PubChem (CID 78926104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).