potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate

C33H22KNO10S2 — CID 59876857

IUPACpotassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate
SMILESCC(=C/c1oc2cc3c(cc2c1CS(=O)(=O)O)oc1ccccc13)/C=C1/Oc2cc3c(cc2N1CS(=O)(=O)[O-])oc1ccccc13.[K+]
InChIInChI=1S/C33H23NO10S2.K/c1-18(10-28-24(16-45(35,36)37)23-13-29-21(12-30(23)43-28)19-6-2-4-8-26(19)41-29)11-33-34(17-46(38,39)40)25-15-31-22(14-32(25)44-33)20-7-3-5-9-27(20)42-31;/h2-15H,16-17H2,1H3,(H,35,36,37)(H,38,39,40);/q;+1/p-1/b18-10-,33-11+;
InChIKeyYOYJTSHGIYDPED-QMSSVQKJSA-M
MW695.77 g/mol
LogP4.27
Rot. Bonds6

About potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate

potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate (PubChem CID 59876857) has the molecular formula C33H22KNO10S2 and a molecular weight of 695.77 g/mol. Its IUPAC name is potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate.

Molecular Properties

Compound Namepotassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate
PubChem CID59876857
Molecular FormulaC33H22KNO10S2
Molecular Weight695.77 g/mol
Exact Mass695.03
IUPAC Namepotassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate
SMILESCC(=C/c1oc2cc3c(cc2c1CS(=O)(=O)O)oc1ccccc13)/C=C1/Oc2cc3c(cc2N1CS(=O)(=O)[O-])oc1ccccc13.[K+]
InChIInChI=1S/C33H23NO10S2.K/c1-18(10-28-24(16-45(35,36)37)23-13-29-21(12-30(23)43-28)19-6-2-4-8-26(19)41-29)11-33-34(17-46(38,39)40)25-15-31-22(14-32(25)44-33)20-7-3-5-9-27(20)42-31;/h2-15H,16-17H2,1H3,(H,35,36,37)(H,38,39,40);/q;+1/p-1/b18-10-,33-11+;
InChIKeyYOYJTSHGIYDPED-QMSSVQKJSA-M
XLogP4.27
TPSA163.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.77
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate with MolForge

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Related Compounds

[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
CID 59889873
3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid
CID 59891541
[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 72612159
[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
CID 59946755
3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate
CID 58792462
3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 3148625
potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate
CID 59044487
[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate
CID 59943181
1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044457
1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044443
[2-[(E,3Z)-3-(3-ethyl-5-methoxy-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 59956146
1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044394

Frequently Asked Questions

What is the IUPAC name of potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate?
The IUPAC name of potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate (CID 59876857) is potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate.
What is the SMILES notation for potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate?
The canonical SMILES for potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate is CC(=C/c1oc2cc3c(cc2c1CS(=O)(=O)O)oc1ccccc13)/C=C1/Oc2cc3c(cc2N1CS(=O)(=O)[O-])oc1ccccc13.[K+].
What is the InChIKey of potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate?
The InChIKey is YOYJTSHGIYDPED-QMSSVQKJSA-M. The full InChI is InChI=1S/C33H23NO10S2.K/c1-18(10-28-24(16-45(35,36)37)23-13-29-21(12-30(23)43-28)19-6-2-4-8-26(19)41-29)11-33-34(17-46(38,39)40)25-15-31-22(14-32(25)44-33)20-7-3-5-9-27(20)42-31;/h2-15H,16-17H2,1H3,(H,35,36,37)(H,38,39,40);/q;+1/p-1/b18-10-,33-11+;.
What are the key properties of potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate?
potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate has a molecular weight of 695.77 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate is sourced from PubChem (CID 59876857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).