2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate

C41H33N4O8S2- — CID 58803821

IUPAC2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate
SMILESCCC(=Cc1oc2ccc(-n3cccc3)cc2[n+]1Cc1ccccc1SOO[O-])C=C1Oc2ccc(-n3cccc3)cc2N1Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C41H34N4O8S2/c1-2-29(23-40-44(27-30-11-3-5-13-38(30)54-53-52-46)34-25-32(15-17-36(34)50-40)42-19-7-8-20-42)24-41-45(28-31-12-4-6-14-39(31)55(47,48)49)35-26-33(16-18-37(35)51-41)43-21-9-10-22-43/h3-26H,2,27-28H2,1H3,(H-,46,47,48,49)/p-1
InChIKeyPHRZLTWBSACGJQ-UHFFFAOYSA-M
MW773.87 g/mol
LogP7.22
Rot. Bonds13

About 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate

2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate (PubChem CID 58803821) has the molecular formula C41H33N4O8S2- and a molecular weight of 773.87 g/mol. Its IUPAC name is 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate
PubChem CID58803821
Molecular FormulaC41H33N4O8S2-
Molecular Weight773.87 g/mol
Exact Mass773.17
IUPAC Name2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate
SMILESCCC(=Cc1oc2ccc(-n3cccc3)cc2[n+]1Cc1ccccc1SOO[O-])C=C1Oc2ccc(-n3cccc3)cc2N1Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C41H34N4O8S2/c1-2-29(23-40-44(27-30-11-3-5-13-38(30)54-53-52-46)34-25-32(15-17-36(34)50-40)42-19-7-8-20-42)24-41-45(28-31-12-4-6-14-39(31)55(47,48)49)35-26-33(16-18-37(35)51-41)43-21-9-10-22-43/h3-26H,2,27-28H2,1H3,(H-,46,47,48,49)/p-1
InChIKeyPHRZLTWBSACGJQ-UHFFFAOYSA-M
XLogP7.22
TPSA138.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.87
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate?
The IUPAC name of 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate (CID 58803821) is 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate.
What is the SMILES notation for 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate?
The canonical SMILES for 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate is CCC(=Cc1oc2ccc(-n3cccc3)cc2[n+]1Cc1ccccc1SOO[O-])C=C1Oc2ccc(-n3cccc3)cc2N1Cc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate?
The InChIKey is PHRZLTWBSACGJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H34N4O8S2/c1-2-29(23-40-44(27-30-11-3-5-13-38(30)54-53-52-46)34-25-32(15-17-36(34)50-40)42-19-7-8-20-42)24-41-45(28-31-12-4-6-14-39(31)55(47,48)49)35-26-33(16-18-37(35)51-41)43-21-9-10-22-43/h3-26H,2,27-28H2,1H3,(H-,46,47,48,49)/p-1.
What are the key properties of 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate?
2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate has a molecular weight of 773.87 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[3-[(2-oxidoperoxysulfanylphenyl)methyl]-5-pyrrol-1-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-pyrrol-1-yl-1,3-benzoxazol-3-yl]methyl]benzenesulfonate is sourced from PubChem (CID 58803821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).