[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate

C30H28N2O14S4 — CID 20811104

IUPAC[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)O/N=C/C=N/OS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28N2O14S4/c1-21-5-9-23(10-6-21)47(33,34)43-27-15-13-25(19-29(27)41-3)49(37,38)45-31-17-18-32-46-50(39,40)26-14-16-28(30(20-26)42-4)44-48(35,36)24-11-7-22(2)8-12-24/h5-20H,1-4H3/b31-17+,32-18+
InChIKeyZWGDKRNSLVHWRA-LTTYKRRRSA-N
MW768.82 g/mol
LogP3.94
Rot. Bonds15

About [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate

[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 20811104) has the molecular formula C30H28N2O14S4 and a molecular weight of 768.82 g/mol. Its IUPAC name is [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
PubChem CID20811104
Molecular FormulaC30H28N2O14S4
Molecular Weight768.82 g/mol
Exact Mass768.04
IUPAC Name[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)O/N=C/C=N/OS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28N2O14S4/c1-21-5-9-23(10-6-21)47(33,34)43-27-15-13-25(19-29(27)41-3)49(37,38)45-31-17-18-32-46-50(39,40)26-14-16-28(30(20-26)42-4)44-48(35,36)24-11-7-22(2)8-12-24/h5-20H,1-4H3/b31-17+,32-18+
InChIKeyZWGDKRNSLVHWRA-LTTYKRRRSA-N
XLogP3.94
TPSA216.66 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate with MolForge

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Related Compounds

(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 126221701
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
CID 11273992
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 26414606
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 101351048
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (CID 20811104) is [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is COc1cc(S(=O)(=O)O/N=C/C=N/OS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is ZWGDKRNSLVHWRA-LTTYKRRRSA-N. The full InChI is InChI=1S/C30H28N2O14S4/c1-21-5-9-23(10-6-21)47(33,34)43-27-15-13-25(19-29(27)41-3)49(37,38)45-31-17-18-32-46-50(39,40)26-14-16-28(30(20-26)42-4)44-48(35,36)24-11-7-22(2)8-12-24/h5-20H,1-4H3/b31-17+,32-18+.
What are the key properties of [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 768.82 g/mol, XLogP of 3.94, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 20811104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).