1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid

C22H16N2O10S3 — CID 5477876

IUPAC1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)/C=C/S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H16N2O10S3/c23-20-17(37(32,33)34)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)35(27,28)8-9-36(29,30)31/h1-11,24H,23H2,(H,29,30,31)(H,32,33,34)/b9-8+
InChIKeyMFAKEALTBQSBRB-CMDGGOBGSA-N
MW564.58 g/mol
LogP2.17
Rot. Bonds6

About 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid

1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid (PubChem CID 5477876) has the molecular formula C22H16N2O10S3 and a molecular weight of 564.58 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid
PubChem CID5477876
Molecular FormulaC22H16N2O10S3
Molecular Weight564.58 g/mol
Exact Mass564.00
IUPAC Name1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)/C=C/S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H16N2O10S3/c23-20-17(37(32,33)34)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)35(27,28)8-9-36(29,30)31/h1-11,24H,23H2,(H,29,30,31)(H,32,33,34)/b9-8+
InChIKeyMFAKEALTBQSBRB-CMDGGOBGSA-N
XLogP2.17
TPSA215.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid?
The IUPAC name of 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid (CID 5477876) is 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)/C=C/S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid?
The InChIKey is MFAKEALTBQSBRB-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H16N2O10S3/c23-20-17(37(32,33)34)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)35(27,28)8-9-36(29,30)31/h1-11,24H,23H2,(H,29,30,31)(H,32,33,34)/b9-8+.
What are the key properties of 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid?
1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid has a molecular weight of 564.58 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-[3-[(E)-2-sulfoethenyl]sulfonylanilino]anthracene-2-sulfonic acid is sourced from PubChem (CID 5477876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).