methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate

C11H11Cl4NO4S2 — CID 12769294

IUPACmethyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(SC(Cl)(Cl)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H11Cl4NO4S2/c1-20-9(17)7-22(18,19)16(8-5-3-2-4-6-8)21-11(14,15)10(12)13/h2-6,10H,7H2,1H3
InChIKeyMGHUDEHVQJLFTR-UHFFFAOYSA-N
MW427.16 g/mol
LogP3.58
Rot. Bonds7

About methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate

methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate (PubChem CID 12769294) has the molecular formula C11H11Cl4NO4S2 and a molecular weight of 427.16 g/mol. Its IUPAC name is methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate
PubChem CID12769294
Molecular FormulaC11H11Cl4NO4S2
Molecular Weight427.16 g/mol
Exact Mass424.89
IUPAC Namemethyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(SC(Cl)(Cl)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H11Cl4NO4S2/c1-20-9(17)7-22(18,19)16(8-5-3-2-4-6-8)21-11(14,15)10(12)13/h2-6,10H,7H2,1H3
InChIKeyMGHUDEHVQJLFTR-UHFFFAOYSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide
CID 126505274
methyl 2-[1,1-diphenylethyl(methyl)sulfamoyl]acetate
CID 57126924
4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
CID 61357397
N-phenyl-N-(1,1,2,2-tetrachloroethylsulfanyl)benzamide
CID 54288975
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
methyl 2-(benzenesulfonylmethylsulfonyl)acetate
CID 15026753
methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate
CID 54951895
methyl 2-[methyl-[(4-phenylphenyl)methyl]sulfamoyl]acetate
CID 131721881
methyl 2-[N-(aminomethyl)anilino]acetate
CID 174634424
methyl 2-[[2-(benzenesulfonyl)acetyl]amino]acetate
CID 17257191
N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide
CID 174724382
methyl 2-(benzylsulfamoyl)acetate
CID 130159397

Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate?
The IUPAC name of methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate (CID 12769294) is methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate?
The canonical SMILES for methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate is COC(=O)CS(=O)(=O)N(SC(Cl)(Cl)C(Cl)Cl)c1ccccc1.
What is the InChIKey of methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate?
The InChIKey is MGHUDEHVQJLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl4NO4S2/c1-20-9(17)7-22(18,19)16(8-5-3-2-4-6-8)21-11(14,15)10(12)13/h2-6,10H,7H2,1H3.
What are the key properties of methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate?
methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate has a molecular weight of 427.16 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate is sourced from PubChem (CID 12769294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).