[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

C23H18O5S2 — CID 2882609

IUPAC[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18O5S2/c1-15-7-10-17(11-8-15)30(25,26)28-19-12-9-16(13-20(19)27-2)14-22-23(24)18-5-3-4-6-21(18)29-22/h3-14H,1-2H3
InChIKeyOERFJZDXUYBERT-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.10
Rot. Bonds5

About [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2882609) has the molecular formula C23H18O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2882609
Molecular FormulaC23H18O5S2
Molecular Weight438.53 g/mol
Exact Mass438.06
IUPAC Name[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18O5S2/c1-15-7-10-17(11-8-15)30(25,26)28-19-12-9-16(13-20(19)27-2)14-22-23(24)18-5-3-4-6-21(18)29-22/h3-14H,1-2H3
InChIKeyOERFJZDXUYBERT-UHFFFAOYSA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 2882609) is [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(C=C2Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OERFJZDXUYBERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S2/c1-15-7-10-17(11-8-15)30(25,26)28-19-12-9-16(13-20(19)27-2)14-22-23(24)18-5-3-4-6-21(18)29-22/h3-14H,1-2H3.
What are the key properties of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 438.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2882609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).