2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid

C30H20N4O9S — CID 76790728

IUPAC2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid
SMILES[C-]#[N+]C(C#N)=c1cc(OCCOC(=O)c2ccccc2S(=O)(=O)O)c(=C(C#N)[N+]#[C-])cc1OCCOC(=O)c1ccccc1
InChIInChI=1S/C30H20N4O9S/c1-33-24(18-31)22-17-27(41-13-15-43-30(36)21-10-6-7-11-28(21)44(37,38)39)23(25(19-32)34-2)16-26(22)40-12-14-42-29(35)20-8-4-3-5-9-20/h3-11,16-17H,12-15H2,(H,37,38,39)
InChIKeyQNOYQULGLIVPTF-UHFFFAOYSA-N
MW612.58 g/mol
LogP2.51
Rot. Bonds11

About 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid

2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid (PubChem CID 76790728) has the molecular formula C30H20N4O9S and a molecular weight of 612.58 g/mol. Its IUPAC name is 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid
PubChem CID76790728
Molecular FormulaC30H20N4O9S
Molecular Weight612.58 g/mol
Exact Mass612.10
IUPAC Name2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid
SMILES[C-]#[N+]C(C#N)=c1cc(OCCOC(=O)c2ccccc2S(=O)(=O)O)c(=C(C#N)[N+]#[C-])cc1OCCOC(=O)c1ccccc1
InChIInChI=1S/C30H20N4O9S/c1-33-24(18-31)22-17-27(41-13-15-43-30(36)21-10-6-7-11-28(21)44(37,38)39)23(25(19-32)34-2)16-26(22)40-12-14-42-29(35)20-8-4-3-5-9-20/h3-11,16-17H,12-15H2,(H,37,38,39)
InChIKeyQNOYQULGLIVPTF-UHFFFAOYSA-N
XLogP2.51
TPSA181.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[4-[2-(trihydroxy-λ4-sulfanyl)benzoyl]oxybutoxy]cyclohexa-1,4-dien-1-yl]oxybutoxycarbonyl]benzenesulfonic acid
CID 59032565
2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid
CID 88893478
3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid
CID 59032505
2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
CID 87430365
2-benzyl-4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-methyl-4-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]butane-1-sulfonic acid
CID 59032516
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
CID 162261871
CID 162261871
2-benzoyloxyethyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 30548140
4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate
CID 59032493
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid (CID 76790728) is 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid is [C-]#[N+]C(C#N)=c1cc(OCCOC(=O)c2ccccc2S(=O)(=O)O)c(=C(C#N)[N+]#[C-])cc1OCCOC(=O)c1ccccc1.
What is the InChIKey of 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid?
The InChIKey is QNOYQULGLIVPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O9S/c1-33-24(18-31)22-17-27(41-13-15-43-30(36)21-10-6-7-11-28(21)44(37,38)39)23(25(19-32)34-2)16-26(22)40-12-14-42-29(35)20-8-4-3-5-9-20/h3-11,16-17H,12-15H2,(H,37,38,39).
What are the key properties of 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid?
2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid has a molecular weight of 612.58 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 76790728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).