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

C22H18N2O11S3 — CID 17410

IUPAC1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O11S3/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/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)
InChIKeyVGPIJNLQDSYRBZ-UHFFFAOYSA-N
MW582.59 g/mol
LogP1.63
Rot. Bonds8

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

1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid (PubChem CID 17410) has the molecular formula C22H18N2O11S3 and a molecular weight of 582.59 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid
PubChem CID17410
Molecular FormulaC22H18N2O11S3
Molecular Weight582.59 g/mol
Exact Mass582.01
IUPAC Name1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O11S3/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/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)
InChIKeyVGPIJNLQDSYRBZ-UHFFFAOYSA-N
XLogP1.63
TPSA224.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid?
The IUPAC name of 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid (CID 17410) is 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid?
The InChIKey is VGPIJNLQDSYRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O11S3/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/h1-7,10-11,24H,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]anthracene-2-sulfonic acid?
1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid has a molecular weight of 582.59 g/mol, XLogP of 1.63, 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]anthracene-2-sulfonic acid is sourced from PubChem (CID 17410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).