sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate

C23H21NO7S2 — CID 57066048

IUPACsulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate
SMILESCOc1ccc(C=C(c2ccccc2)c2cccc3c2CNC3)c(S(=O)(=O)OS(=O)(=O)O)c1
InChIInChI=1S/C23H21NO7S2/c1-30-19-11-10-17(23(13-19)32(25,26)31-33(27,28)29)12-21(16-6-3-2-4-7-16)20-9-5-8-18-14-24-15-22(18)20/h2-13,24H,14-15H2,1H3,(H,27,28,29)
InChIKeyZWJOTXXWWTYNCO-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.40
Rot. Bonds7

About sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate

sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate (PubChem CID 57066048) has the molecular formula C23H21NO7S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate.

Molecular Properties

Compound Namesulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate
PubChem CID57066048
Molecular FormulaC23H21NO7S2
Molecular Weight487.56 g/mol
Exact Mass487.08
IUPAC Namesulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate
SMILESCOc1ccc(C=C(c2ccccc2)c2cccc3c2CNC3)c(S(=O)(=O)OS(=O)(=O)O)c1
InChIInChI=1S/C23H21NO7S2/c1-30-19-11-10-17(23(13-19)32(25,26)31-33(27,28)29)12-21(16-6-3-2-4-7-16)20-9-5-8-18-14-24-15-22(18)20/h2-13,24H,14-15H2,1H3,(H,27,28,29)
InChIKeyZWJOTXXWWTYNCO-UHFFFAOYSA-N
XLogP3.40
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 134960299
CID 134960299
CID 120724273
CID 120724273
CID 21862996
CID 21862996
CID 53715072
CID 53715072
CID 53795650
CID 53795650
CID 57231672
CID 57231672
CID 67077204
CID 67077204
CID 67077205
CID 67077205
CID 69499811
CID 69499811
CID 69996202
CID 69996202
CID 69999793
CID 69999793
CID 70008039
CID 70008039

Frequently Asked Questions

What is the IUPAC name of sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate?
The IUPAC name of sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate (CID 57066048) is sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate.
What is the SMILES notation for sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate?
The canonical SMILES for sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate is COc1ccc(C=C(c2ccccc2)c2cccc3c2CNC3)c(S(=O)(=O)OS(=O)(=O)O)c1.
What is the InChIKey of sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate?
The InChIKey is ZWJOTXXWWTYNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S2/c1-30-19-11-10-17(23(13-19)32(25,26)31-33(27,28)29)12-21(16-6-3-2-4-7-16)20-9-5-8-18-14-24-15-22(18)20/h2-13,24H,14-15H2,1H3,(H,27,28,29).
What are the key properties of sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate?
sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate has a molecular weight of 487.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-methoxybenzenesulfonate is sourced from PubChem (CID 57066048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).