(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide

C16H15Cl4NO4S — CID 134932165

IUPAC(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1CN(c3ccccc3)S(=O)(=O)[C@@H]12
InChIInChI=1S/C16H15Cl4NO4S/c1-24-16(25-2)14(19)10-8-21(9-6-4-3-5-7-9)26(22,23)13(10)15(16,20)12(18)11(14)17/h3-7,10,13H,8H2,1-2H3/t10-,13+,14-,15-/m1/s1
InChIKeyAFWWBCWHEAIQAW-AQNFWKISSA-N
MW459.18 g/mol
LogP3.48
Rot. Bonds3

About (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide

(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide (PubChem CID 134932165) has the molecular formula C16H15Cl4NO4S and a molecular weight of 459.18 g/mol. Its IUPAC name is (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide.

Molecular Properties

Compound Name(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
PubChem CID134932165
Molecular FormulaC16H15Cl4NO4S
Molecular Weight459.18 g/mol
Exact Mass456.95
IUPAC Name(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1CN(c3ccccc3)S(=O)(=O)[C@@H]12
InChIInChI=1S/C16H15Cl4NO4S/c1-24-16(25-2)14(19)10-8-21(9-6-4-3-5-7-9)26(22,23)13(10)15(16,20)12(18)11(14)17/h3-7,10,13H,8H2,1-2H3/t10-,13+,14-,15-/m1/s1
InChIKeyAFWWBCWHEAIQAW-AQNFWKISSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
The IUPAC name of (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide (CID 134932165) is (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide.
What is the SMILES notation for (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
The canonical SMILES for (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1CN(c3ccccc3)S(=O)(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
The InChIKey is AFWWBCWHEAIQAW-AQNFWKISSA-N. The full InChI is InChI=1S/C16H15Cl4NO4S/c1-24-16(25-2)14(19)10-8-21(9-6-4-3-5-7-9)26(22,23)13(10)15(16,20)12(18)11(14)17/h3-7,10,13H,8H2,1-2H3/t10-,13+,14-,15-/m1/s1.
What are the key properties of (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide?
(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide has a molecular weight of 459.18 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide is sourced from PubChem (CID 134932165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).