2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid

C21H18N2O4S — CID 146847452

IUPAC2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
SMILESN/C=c1\ccc2c(c1)Oc1cc(CN)ccc1C=2c1ccccc1S(=O)(=O)O
InChIInChI=1S/C21H18N2O4S/c22-11-13-5-7-15-18(9-13)27-19-10-14(12-23)6-8-16(19)21(15)17-3-1-2-4-20(17)28(24,25)26/h1-11H,12,22-23H2,(H,24,25,26)/b13-11+
InChIKeySHQUMJUZSWYOOV-ACCUITESSA-N
MW394.45 g/mol
LogP1.44
Rot. Bonds3

About 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid

2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid (PubChem CID 146847452) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
PubChem CID146847452
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
SMILESN/C=c1\ccc2c(c1)Oc1cc(CN)ccc1C=2c1ccccc1S(=O)(=O)O
InChIInChI=1S/C21H18N2O4S/c22-11-13-5-7-15-18(9-13)27-19-10-14(12-23)6-8-16(19)21(15)17-3-1-2-4-20(17)28(24,25)26/h1-11H,12,22-23H2,(H,24,25,26)/b13-11+
InChIKeySHQUMJUZSWYOOV-ACCUITESSA-N
XLogP1.44
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid (CID 146847452) is 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid is N/C=c1\ccc2c(c1)Oc1cc(CN)ccc1C=2c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid?
The InChIKey is SHQUMJUZSWYOOV-ACCUITESSA-N. The full InChI is InChI=1S/C21H18N2O4S/c22-11-13-5-7-15-18(9-13)27-19-10-14(12-23)6-8-16(19)21(15)17-3-1-2-4-20(17)28(24,25)26/h1-11H,12,22-23H2,(H,24,25,26)/b13-11+.
What are the key properties of 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid?
2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid has a molecular weight of 394.45 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 146847452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).