4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate

C17H19Cl3N2O6S2 — CID 22792977

IUPAC4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate
SMILESCC12CC1(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)[C@@H]1S2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H11Cl3N2O3S.C7H8O3S/c1-8-2-9(8,7(17)18-3-10(11,12)13)15-5(16)4(14)6(15)19-8;1-6-2-4-7(5-3-6)11(8,9)10/h4,6H,2-3,14H2,1H3;2-5H,1H3,(H,8,9,10)/t4?,6-,8?,9?;/m0./s1
InChIKeyVOXWHFHFUVGOSI-QZBGMCRVSA-N
MW517.84 g/mol
LogP2.29
Rot. Bonds3

About 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate

4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate (PubChem CID 22792977) has the molecular formula C17H19Cl3N2O6S2 and a molecular weight of 517.84 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate
PubChem CID22792977
Molecular FormulaC17H19Cl3N2O6S2
Molecular Weight517.84 g/mol
Exact Mass515.98
IUPAC Name4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate
SMILESCC12CC1(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)[C@@H]1S2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H11Cl3N2O3S.C7H8O3S/c1-8-2-9(8,7(17)18-3-10(11,12)13)15-5(16)4(14)6(15)19-8;1-6-2-4-7(5-3-6)11(8,9)10/h4,6H,2-3,14H2,1H3;2-5H,1H3,(H,8,9,10)/t4?,6-,8?,9?;/m0./s1
InChIKeyVOXWHFHFUVGOSI-QZBGMCRVSA-N
XLogP2.29
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.84
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)
CID 88770313
benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid
CID 158773003
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
CID 173424976
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3S,6R,7R)-7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 86734113
2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid
CID 88835195
2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
CID 14709852
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22790809
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate (CID 22792977) is 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate is CC12CC1(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)[C@@H]1S2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
The InChIKey is VOXWHFHFUVGOSI-QZBGMCRVSA-N. The full InChI is InChI=1S/C10H11Cl3N2O3S.C7H8O3S/c1-8-2-9(8,7(17)18-3-10(11,12)13)15-5(16)4(14)6(15)19-8;1-6-2-4-7(5-3-6)11(8,9)10/h4,6H,2-3,14H2,1H3;2-5H,1H3,(H,8,9,10)/t4?,6-,8?,9?;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate has a molecular weight of 517.84 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (6S)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate is sourced from PubChem (CID 22792977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).