[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 129138493

IUPAC[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)OC1CC(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C12O
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
InChIKeyRHUBJXNGMYIVCZ-UHFFFAOYSA-N
MW536.83 g/mol
LogP4.51
Rot. Bonds4

About [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

[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 129138493) has the molecular formula C23H19BrClNO5S and a molecular weight of 536.83 g/mol. Its IUPAC name is [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[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 CID129138493
Molecular FormulaC23H19BrClNO5S
Molecular Weight536.83 g/mol
Exact Mass534.99
IUPAC Name[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)OC1CC(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C12O
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
InChIKeyRHUBJXNGMYIVCZ-UHFFFAOYSA-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 [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 [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 129138493) is [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 [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 [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)OC1CC(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C12O.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [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?
[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 [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 129138493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).