1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid

C22H20N2O11S3 — CID 90287178

IUPAC1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid
SMILESNC1=C(S(=O)(=O)O)C=C(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)C2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C22H20N2O11S3/c23-20-17(37(29,30)31)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)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,18-19,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)
InChIKeyPDSIREJDKGZIME-UHFFFAOYSA-N
MW584.61 g/mol
LogP0.96
Rot. Bonds8

About 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid

1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid (PubChem CID 90287178) has the molecular formula C22H20N2O11S3 and a molecular weight of 584.61 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid
PubChem CID90287178
Molecular FormulaC22H20N2O11S3
Molecular Weight584.61 g/mol
Exact Mass584.02
IUPAC Name1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid
SMILESNC1=C(S(=O)(=O)O)C=C(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)C2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C22H20N2O11S3/c23-20-17(37(29,30)31)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)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,18-19,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)
InChIKeyPDSIREJDKGZIME-UHFFFAOYSA-N
XLogP0.96
TPSA224.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', '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-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid (CID 90287178) is 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid is NC1=C(S(=O)(=O)O)C=C(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)C2C(=O)c3ccccc3C(=O)C12.
What is the InChIKey of 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid?
The InChIKey is PDSIREJDKGZIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O11S3/c23-20-17(37(29,30)31)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)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,18-19,24H,8-9,23H2,(H,29,30,31)(H,32,33,34).
What are the key properties of 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid?
1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid has a molecular weight of 584.61 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid is sourced from PubChem (CID 90287178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).