[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

C24H20O7S2 — CID 30884365

IUPAC[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H20O7S2/c1-16-7-10-19(11-8-16)33(28,29)31-21-12-9-17(14-22(21)30-2)13-18-15-32(26,27)23-6-4-3-5-20(23)24(18)25/h3-14H,15H2,1-2H3/b18-13+
InChIKeyGWCDORKEDFCUSF-QGOAFFKASA-N
MW484.55 g/mol
LogP3.82
Rot. Bonds5

About [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 30884365) has the molecular formula C24H20O7S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID30884365
Molecular FormulaC24H20O7S2
Molecular Weight484.55 g/mol
Exact Mass484.07
IUPAC Name[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H20O7S2/c1-16-7-10-19(11-8-16)33(28,29)31-21-12-9-17(14-22(21)30-2)13-18-15-32(26,27)23-6-4-3-5-20(23)24(18)25/h3-14H,15H2,1-2H3/b18-13+
InChIKeyGWCDORKEDFCUSF-QGOAFFKASA-N
XLogP3.82
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2882609
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one
CID 17425582
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 50871461
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
CID 17422168
[2-methoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 24510525
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126093107
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 126221701
[4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 56726939

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 30884365) is [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is GWCDORKEDFCUSF-QGOAFFKASA-N. The full InChI is InChI=1S/C24H20O7S2/c1-16-7-10-19(11-8-16)33(28,29)31-21-12-9-17(14-22(21)30-2)13-18-15-32(26,27)23-6-4-3-5-20(23)24(18)25/h3-14H,15H2,1-2H3/b18-13+.
What are the key properties of [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 484.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 30884365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).