3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid

C22H25NO6S2 — CID 58637842

IUPAC3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(/C=C/Nc2ccccc2)=C(CCCS(=O)(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C22H25NO6S2/c1-22(2)20(12-13-23-16-7-4-3-5-8-16)18(9-6-14-31(25,26)27)19-11-10-17(15-21(19)22)30-29-28-24/h3-5,7-8,10-13,15,23-24H,6,9,14H2,1-2H3,(H,25,26,27)/b13-12+
InChIKeyUMBNOYJBGDSUKO-OUKQBFOZSA-N
MW463.58 g/mol
LogP5.45
Rot. Bonds10

About 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid (PubChem CID 58637842) has the molecular formula C22H25NO6S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid
PubChem CID58637842
Molecular FormulaC22H25NO6S2
Molecular Weight463.58 g/mol
Exact Mass463.11
IUPAC Name3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(/C=C/Nc2ccccc2)=C(CCCS(=O)(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C22H25NO6S2/c1-22(2)20(12-13-23-16-7-4-3-5-8-16)18(9-6-14-31(25,26)27)19-11-10-17(15-21(19)22)30-29-28-24/h3-5,7-8,10-13,15,23-24H,6,9,14H2,1-2H3,(H,25,26,27)/b13-12+
InChIKeyUMBNOYJBGDSUKO-OUKQBFOZSA-N
XLogP5.45
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid (CID 58637842) is 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/Nc2ccccc2)=C(CCCS(=O)(=O)O)c2ccc(SOOO)cc21.
What is the InChIKey of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid?
The InChIKey is UMBNOYJBGDSUKO-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H25NO6S2/c1-22(2)20(12-13-23-16-7-4-3-5-8-16)18(9-6-14-31(25,26)27)19-11-10-17(15-21(19)22)30-29-28-24/h3-5,7-8,10-13,15,23-24H,6,9,14H2,1-2H3,(H,25,26,27)/b13-12+.
What are the key properties of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid?
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid has a molecular weight of 463.58 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58637842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).