2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate

C12H12Cl3NO6S — CID 11246710

IUPAC2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCOc1ccccc1[C@H]1COS(=O)(=O)N1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO6S/c1-20-10-5-3-2-4-8(10)9-6-22-23(18,19)16(9)11(17)21-7-12(13,14)15/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyOYWXWKPBDZLMLT-SECBINFHSA-N
MW404.66 g/mol
LogP2.82
Rot. Bonds3

About 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate

2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 11246710) has the molecular formula C12H12Cl3NO6S and a molecular weight of 404.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID11246710
Molecular FormulaC12H12Cl3NO6S
Molecular Weight404.66 g/mol
Exact Mass402.95
IUPAC Name2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCOc1ccccc1[C@H]1COS(=O)(=O)N1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO6S/c1-20-10-5-3-2-4-8(10)9-6-22-23(18,19)16(9)11(17)21-7-12(13,14)15/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyOYWXWKPBDZLMLT-SECBINFHSA-N
XLogP2.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 11301445
methyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 101166881
methyl (2S)-1-(2-aminoacetyl)-5-(2-methoxyphenyl)pyrrolidine-2-carboxylate
CID 15837674
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 162698834
ethyl (2S,5R)-1-(2-aminoacetyl)-5-(2-methoxyphenyl)pyrrolidine-2-carboxylate
CID 10566577
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
2-amino-1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 110096819
2-[3-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrazol-5-yl]ethanamine
CID 82072518
methyl 2-(2-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102437813
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
[4-(aminomethyl)phenyl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 119316524

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate (CID 11246710) is 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate is COc1ccccc1[C@H]1COS(=O)(=O)N1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is OYWXWKPBDZLMLT-SECBINFHSA-N. The full InChI is InChI=1S/C12H12Cl3NO6S/c1-20-10-5-3-2-4-8(10)9-6-22-23(18,19)16(9)11(17)21-7-12(13,14)15/h2-5,9H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 404.66 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (4S)-4-(2-methoxyphenyl)-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 11246710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).