2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid

C41H34N2O8S2 — CID 58803813

IUPAC2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=CC1Oc2cc3ccccc3cc2N1Cc1ccccc1S(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1Cc1ccccc1SOOO
InChIInChI=1S/C41H34N2O8S2/c1-2-27(19-40-42(25-32-15-7-9-17-38(32)52-51-50-44)34-21-28-11-3-5-13-30(28)23-36(34)48-40)20-41-43(26-33-16-8-10-18-39(33)53(45,46)47)35-22-29-12-4-6-14-31(29)24-37(35)49-41/h3-24,41,44H,2,25-26H2,1H3,(H,45,46,47)
InChIKeyFZKUGEVXHGORDU-UHFFFAOYSA-N
MW746.86 g/mol
LogP9.67
Rot. Bonds11

About 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid

2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid (PubChem CID 58803813) has the molecular formula C41H34N2O8S2 and a molecular weight of 746.86 g/mol. Its IUPAC name is 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
PubChem CID58803813
Molecular FormulaC41H34N2O8S2
Molecular Weight746.86 g/mol
Exact Mass746.18
IUPAC Name2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=CC1Oc2cc3ccccc3cc2N1Cc1ccccc1S(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1Cc1ccccc1SOOO
InChIInChI=1S/C41H34N2O8S2/c1-2-27(19-40-42(25-32-15-7-9-17-38(32)52-51-50-44)34-21-28-11-3-5-13-30(28)23-36(34)48-40)20-41-43(26-33-16-8-10-18-39(33)53(45,46)47)35-22-29-12-4-6-14-31(29)24-37(35)49-41/h3-24,41,44H,2,25-26H2,1H3,(H,45,46,47)
InChIKeyFZKUGEVXHGORDU-UHFFFAOYSA-N
XLogP9.67
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid (CID 58803813) is 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid is CCC(=CC1Oc2cc3ccccc3cc2N1Cc1ccccc1S(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1Cc1ccccc1SOOO.
What is the InChIKey of 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
The InChIKey is FZKUGEVXHGORDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O8S2/c1-2-27(19-40-42(25-32-15-7-9-17-38(32)52-51-50-44)34-21-28-11-3-5-13-30(28)23-36(34)48-40)20-41-43(26-33-16-8-10-18-39(33)53(45,46)47)35-22-29-12-4-6-14-31(29)24-37(35)49-41/h3-24,41,44H,2,25-26H2,1H3,(H,45,46,47).
What are the key properties of 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid?
2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid has a molecular weight of 746.86 g/mol, XLogP of 9.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[3-[[2-(trioxidanylsulfanyl)phenyl]methyl]benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-benzo[f][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 58803813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).