ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate

C13H15FN2O6S2 — CID 52509437

IUPACethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CSCCN1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O6S2/c1-2-22-13(17)10-8-23-7-6-15(10)24(20,21)11-5-3-4-9(14)12(11)16(18)19/h3-5,10H,2,6-8H2,1H3/t10-/m1/s1
InChIKeyCQOJRRFKIAGPDV-SNVBAGLBSA-N
MW378.40 g/mol
LogP1.40
Rot. Bonds5

About ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate

ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate (PubChem CID 52509437) has the molecular formula C13H15FN2O6S2 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate
PubChem CID52509437
Molecular FormulaC13H15FN2O6S2
Molecular Weight378.40 g/mol
Exact Mass378.04
IUPAC Nameethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CSCCN1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O6S2/c1-2-22-13(17)10-8-23-7-6-15(10)24(20,21)11-5-3-4-9(14)12(11)16(18)19/h3-5,10H,2,6-8H2,1H3/t10-/m1/s1
InChIKeyCQOJRRFKIAGPDV-SNVBAGLBSA-N
XLogP1.40
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
CID 61116708
4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxamide
CID 75443822
4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine
CID 47331572
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 56999526
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate
CID 18146571
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate (CID 52509437) is ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate is CCOC(=O)[C@H]1CSCCN1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate?
The InChIKey is CQOJRRFKIAGPDV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15FN2O6S2/c1-2-22-13(17)10-8-23-7-6-15(10)24(20,21)11-5-3-4-9(14)12(11)16(18)19/h3-5,10H,2,6-8H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate?
ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate is sourced from PubChem (CID 52509437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).