[(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate

C23H19BrClNO5S — CID 129138492

IUPAC[(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C23H19BrClNO5S/c1-32(28,29)31-20-12-18(14-5-3-2-4-6-14)23(15-7-9-16(24)10-8-15)22(20,27)21-19(30-23)11-17(25)13-26-21/h2-11,13,18,20,27H,12H2,1H3/t18-,20+,22+,23-/m0/s1
InChIKeyRHUBJXNGMYIVCZ-WJFJTQNHSA-N
MW536.83 g/mol
LogP4.51
Rot. Bonds4

About [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate

[(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate (PubChem CID 129138492) has the molecular formula C23H19BrClNO5S and a molecular weight of 536.83 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate
PubChem CID129138492
Molecular FormulaC23H19BrClNO5S
Molecular Weight536.83 g/mol
Exact Mass534.99
IUPAC Name[(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C23H19BrClNO5S/c1-32(28,29)31-20-12-18(14-5-3-2-4-6-14)23(15-7-9-16(24)10-8-15)22(20,27)21-19(30-23)11-17(25)13-26-21/h2-11,13,18,20,27H,12H2,1H3/t18-,20+,22+,23-/m0/s1
InChIKeyRHUBJXNGMYIVCZ-WJFJTQNHSA-N
XLogP4.51
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.83
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate?
The IUPAC name of [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate (CID 129138492) is [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate.
What is the SMILES notation for [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate?
The canonical SMILES for [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.
What is the InChIKey of [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate?
The InChIKey is RHUBJXNGMYIVCZ-WJFJTQNHSA-N. The full InChI is InChI=1S/C23H19BrClNO5S/c1-32(28,29)31-20-12-18(14-5-3-2-4-6-14)23(15-7-9-16(24)10-8-15)22(20,27)21-19(30-23)11-17(25)13-26-21/h2-11,13,18,20,27H,12H2,1H3/t18-,20+,22+,23-/m0/s1.
What are the key properties of [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate?
[(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate has a molecular weight of 536.83 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate is sourced from PubChem (CID 129138492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).