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

C34H30N4O12S2 — CID 59032565

IUPAC2-[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
SMILES[C-]#[N+]/C(C#N)=c1/cc(OCCCCOC(=O)c2ccccc2S(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCCCOC(=O)c1ccccc1S(O)(O)O
InChIInChI=1S/C34H30N4O12S2/c1-37-27(21-35)25-19-30(48-16-8-10-18-50-34(40)24-12-4-6-14-32(24)52(44,45)46)26(28(22-36)38-2)20-29(25)47-15-7-9-17-49-33(39)23-11-3-5-13-31(23)51(41,42)43/h3-6,11-14,19-20,41-43H,7-10,15-18H2,(H,44,45,46)/b27-25-,28-26+
InChIKeyHCKCTUGKWABJNV-ZQZMJUSDSA-N
MW750.76 g/mol
LogP4.65
Rot. Bonds16

About 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

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 (PubChem CID 59032565) has the molecular formula C34H30N4O12S2 and a molecular weight of 750.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59032565
Molecular FormulaC34H30N4O12S2
Molecular Weight750.76 g/mol
Exact Mass750.13
IUPAC Name2-[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
SMILES[C-]#[N+]/C(C#N)=c1/cc(OCCCCOC(=O)c2ccccc2S(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCCCOC(=O)c1ccccc1S(O)(O)O
InChIInChI=1S/C34H30N4O12S2/c1-37-27(21-35)25-19-30(48-16-8-10-18-50-34(40)24-12-4-6-14-32(24)52(44,45)46)26(28(22-36)38-2)20-29(25)47-15-7-9-17-49-33(39)23-11-3-5-13-31(23)51(41,42)43/h3-6,11-14,19-20,41-43H,7-10,15-18H2,(H,44,45,46)/b27-25-,28-26+
InChIKeyHCKCTUGKWABJNV-ZQZMJUSDSA-N
XLogP4.65
TPSA242.42 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze 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 with MolForge

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Related Compounds

2-[2-[4-(2-benzoyloxyethoxy)-3,6-bis[cyano(isocyano)methylidene]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]benzenesulfonic acid
CID 76790728
CID 162261871
CID 162261871
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
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
2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
CID 87430365
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
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
decyl 2-sulfamoylbenzoate
CID 139665617
CID 87698149
CID 87698149
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=c1/cc(OCCCCOC(=O)c2ccccc2S(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCCCOC(=O)c1ccccc1S(O)(O)O.
What is the InChIKey of 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?
The InChIKey is HCKCTUGKWABJNV-ZQZMJUSDSA-N. The full InChI is InChI=1S/C34H30N4O12S2/c1-37-27(21-35)25-19-30(48-16-8-10-18-50-34(40)24-12-4-6-14-32(24)52(44,45)46)26(28(22-36)38-2)20-29(25)47-15-7-9-17-49-33(39)23-11-3-5-13-31(23)51(41,42)43/h3-6,11-14,19-20,41-43H,7-10,15-18H2,(H,44,45,46)/b27-25-,28-26+.
What are the key properties of 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?
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 has a molecular weight of 750.76 g/mol, XLogP of 4.65, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59032565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).