2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid

C39H32ClN2O8S2+ — CID 59045383

IUPAC2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1Cc1ccccc1SOOO)C=C1Oc2ccc(Cl)cc2N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C39H31ClN2O8S2/c1-2-26(21-39-42(33-23-31(40)17-19-35(33)48-39)25-30-13-7-9-15-37(30)52(44,45)46)20-38-41(24-29-12-6-8-14-36(29)51-50-49-43)32-22-28(16-18-34(32)47-38)27-10-4-3-5-11-27/h3-23H,2,24-25H2,1H3,(H-,43,44,45,46)/p+1
InChIKeyAKNZRNADAGFHBB-UHFFFAOYSA-O
MW756.28 g/mol
LogP9.50
Rot. Bonds12

About 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid

2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid (PubChem CID 59045383) has the molecular formula C39H32ClN2O8S2+ and a molecular weight of 756.28 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
PubChem CID59045383
Molecular FormulaC39H32ClN2O8S2+
Molecular Weight756.28 g/mol
Exact Mass755.13
IUPAC Name2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1Cc1ccccc1SOOO)C=C1Oc2ccc(Cl)cc2N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C39H31ClN2O8S2/c1-2-26(21-39-42(33-23-31(40)17-19-35(33)48-39)25-30-13-7-9-15-37(30)52(44,45)46)20-38-41(24-29-12-6-8-14-36(29)51-50-49-43)32-22-28(16-18-34(32)47-38)27-10-4-3-5-11-27/h3-23H,2,24-25H2,1H3,(H-,43,44,45,46)/p+1
InChIKeyAKNZRNADAGFHBB-UHFFFAOYSA-O
XLogP9.50
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.28
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid (CID 59045383) is 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1Cc1ccccc1SOOO)C=C1Oc2ccc(Cl)cc2N1Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The InChIKey is AKNZRNADAGFHBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H31ClN2O8S2/c1-2-26(21-39-42(33-23-31(40)17-19-35(33)48-39)25-30-13-7-9-15-37(30)52(44,45)46)20-38-41(24-29-12-6-8-14-36(29)51-50-49-43)32-22-28(16-18-34(32)47-38)27-10-4-3-5-11-27/h3-23H,2,24-25H2,1H3,(H-,43,44,45,46)/p+1.
What are the key properties of 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid has a molecular weight of 756.28 g/mol, XLogP of 9.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-[[5-phenyl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 59045383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).