methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate

C12H13ClFNO4S2 — CID 8778041

IUPACmethyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCS1
InChIInChI=1S/C12H13ClFNO4S2/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/t11-/m1/s1
InChIKeyYPTBCEAQJNTZRP-LLVKDONJSA-N
MW353.82 g/mol
LogP1.76
Rot. Bonds3

About methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate

methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate (PubChem CID 8778041) has the molecular formula C12H13ClFNO4S2 and a molecular weight of 353.82 g/mol. Its IUPAC name is methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate
PubChem CID8778041
Molecular FormulaC12H13ClFNO4S2
Molecular Weight353.82 g/mol
Exact Mass353.00
IUPAC Namemethyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCS1
InChIInChI=1S/C12H13ClFNO4S2/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/t11-/m1/s1
InChIKeyYPTBCEAQJNTZRP-LLVKDONJSA-N
XLogP1.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate (CID 8778041) is methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCS1.
What is the InChIKey of methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate?
The InChIKey is YPTBCEAQJNTZRP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13ClFNO4S2/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/t11-/m1/s1.
What are the key properties of methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate?
methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate has a molecular weight of 353.82 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(3-chloro-4-fluorophenyl)sulfonylthiomorpholine-2-carboxylate is sourced from PubChem (CID 8778041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).