2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid

C32H24N4O12S2 — CID 88893478

IUPAC2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid
SMILESCc1ccc(C(=O)OCCOc2cc(=C(C#N)C#N)c(OCCOC(=O)c3ccc(C)cc3S(=O)(=O)O)cc2=C(C#N)C#N)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H24N4O12S2/c1-19-3-5-23(29(11-19)49(39,40)41)31(37)47-9-7-45-27-13-26(22(17-35)18-36)28(14-25(27)21(15-33)16-34)46-8-10-48-32(38)24-6-4-20(2)12-30(24)50(42,43)44/h3-6,11-14H,7-10H2,1-2H3,(H,39,40,41)(H,42,43,44)
InChIKeyPIHOOORJRAUDNM-UHFFFAOYSA-N
MW720.69 g/mol
LogP1.66
Rot. Bonds12

About 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid

2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid (PubChem CID 88893478) has the molecular formula C32H24N4O12S2 and a molecular weight of 720.69 g/mol. Its IUPAC name is 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid
PubChem CID88893478
Molecular FormulaC32H24N4O12S2
Molecular Weight720.69 g/mol
Exact Mass720.08
IUPAC Name2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid
SMILESCc1ccc(C(=O)OCCOc2cc(=C(C#N)C#N)c(OCCOC(=O)c3ccc(C)cc3S(=O)(=O)O)cc2=C(C#N)C#N)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H24N4O12S2/c1-19-3-5-23(29(11-19)49(39,40)41)31(37)47-9-7-45-27-13-26(22(17-35)18-36)28(14-25(27)21(15-33)16-34)46-8-10-48-32(38)24-6-4-20(2)12-30(24)50(42,43)44/h3-6,11-14H,7-10H2,1-2H3,(H,39,40,41)(H,42,43,44)
InChIKeyPIHOOORJRAUDNM-UHFFFAOYSA-N
XLogP1.66
TPSA274.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.69
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426
CID 87698149
CID 87698149
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458
1-(2-methoxyethoxy)-4-methyl-2-methylsulfonylbenzene
CID 58551231
2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
CID 82921364
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid
CID 87290604

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 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) is 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid is Cc1ccc(C(=O)OCCOc2cc(=C(C#N)C#N)c(OCCOC(=O)c3ccc(C)cc3S(=O)(=O)O)cc2=C(C#N)C#N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid?
The InChIKey is PIHOOORJRAUDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O12S2/c1-19-3-5-23(29(11-19)49(39,40)41)31(37)47-9-7-45-27-13-26(22(17-35)18-36)28(14-25(27)21(15-33)16-34)46-8-10-48-32(38)24-6-4-20(2)12-30(24)50(42,43)44/h3-6,11-14H,7-10H2,1-2H3,(H,39,40,41)(H,42,43,44).
What are the key properties of 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid?
2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid has a molecular weight of 720.69 g/mol, XLogP of 1.66, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,6-bis(dicyanomethylidene)-4-[2-(4-methyl-2-sulfobenzoyl)oxyethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxycarbonyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 88893478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).