bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate

C34H28Cl2N4O8S2 — CID 22940247

IUPACbis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1cccc(S(=O)(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)c1
InChIInChI=1S/C34H28Cl2N4O8S2/c1-19-6-3-10-25(21-12-13-21)31(19)45-33-27(17-29(35)37-39-33)47-49(41,42)23-8-5-9-24(16-23)50(43,44)48-28-18-30(36)38-40-34(28)46-32-20(2)7-4-11-26(32)22-14-15-22/h3-11,16-18,21-22H,12-15H2,1-2H3
InChIKeyBVUTVAWSVYOQRY-UHFFFAOYSA-N
MW755.66 g/mol
LogP8.07
Rot. Bonds12

About bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate

bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate (PubChem CID 22940247) has the molecular formula C34H28Cl2N4O8S2 and a molecular weight of 755.66 g/mol. Its IUPAC name is bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate
PubChem CID22940247
Molecular FormulaC34H28Cl2N4O8S2
Molecular Weight755.66 g/mol
Exact Mass754.07
IUPAC Namebis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1cccc(S(=O)(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)c1
InChIInChI=1S/C34H28Cl2N4O8S2/c1-19-6-3-10-25(21-12-13-21)31(19)45-33-27(17-29(35)37-39-33)47-49(41,42)23-8-5-9-24(16-23)50(43,44)48-28-18-30(36)38-40-34(28)46-32-20(2)7-4-11-26(32)22-14-15-22/h3-11,16-18,21-22H,12-15H2,1-2H3
InChIKeyBVUTVAWSVYOQRY-UHFFFAOYSA-N
XLogP8.07
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.66
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate?
The IUPAC name of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate (CID 22940247) is bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate.
What is the SMILES notation for bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate?
The canonical SMILES for bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1cccc(S(=O)(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)c1.
What is the InChIKey of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate?
The InChIKey is BVUTVAWSVYOQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N4O8S2/c1-19-6-3-10-25(21-12-13-21)31(19)45-33-27(17-29(35)37-39-33)47-49(41,42)23-8-5-9-24(16-23)50(43,44)48-28-18-30(36)38-40-34(28)46-32-20(2)7-4-11-26(32)22-14-15-22/h3-11,16-18,21-22H,12-15H2,1-2H3.
What are the key properties of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate?
bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate has a molecular weight of 755.66 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate is sourced from PubChem (CID 22940247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).