1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride

C14H6ClN3O8S — CID 54005549

IUPAC1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride
SMILESNc1c(S(=O)(=O)Cl)cc([N+](=O)[O-])c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C14H6ClN3O8S/c15-27(25,26)8-4-7(18(23)24)10-11(12(8)16)14(20)9-5(13(10)19)2-1-3-6(9)17(21)22/h1-4H,16H2
InChIKeyKOPXFXCIOMRWGH-UHFFFAOYSA-N
MW411.74 g/mol
LogP1.79
Rot. Bonds3

About 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride

1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride (PubChem CID 54005549) has the molecular formula C14H6ClN3O8S and a molecular weight of 411.74 g/mol. Its IUPAC name is 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride.

Molecular Properties

Compound Name1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride
PubChem CID54005549
Molecular FormulaC14H6ClN3O8S
Molecular Weight411.74 g/mol
Exact Mass410.96
IUPAC Name1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride
SMILESNc1c(S(=O)(=O)Cl)cc([N+](=O)[O-])c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C14H6ClN3O8S/c15-27(25,26)8-4-7(18(23)24)10-11(12(8)16)14(20)9-5(13(10)19)2-1-3-6(9)17(21)22/h1-4H,16H2
InChIKeyKOPXFXCIOMRWGH-UHFFFAOYSA-N
XLogP1.79
TPSA180.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Amino-2-anthraquinonesulfonic acid
CID 66522
1,4-Diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
CID 77725
1-Nitroanthraquinone-5-sulfonic acid
CID 6714
Sodium 1-amino-9,10-dihydro-4-(((4-methylphenyl)sulphonyl)amino)-9,10-dioxoanthracene-2-sulphonate
CID 23677999
Sodium 1-amino-4-(3-nitroanilino)-9,10-dioxoanthracene-2-sulfonate
CID 44456077
1-Amino-9,10-dihydro-9,10-dioxo-4-P-toluenesulfonamidoanthracene-2-sulfonic acid
CID 67203
6-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-1-nitro-
CID 22984
9,10-Anthracenedione, 1,4-diamino-2-(phenylsulfonyl)-
CID 78917
Sodium 1-amino-9,10-dihydro-9,10-dioxo-4-((phenylsulphonyl)amino)anthracene-2-sulphonate
CID 23672954
2,3-Anthracenedisulfonic acid, 1,4-diamino-9,10-dihydro-9,10-dioxo-
CID 11036740
Sodium 1,4-diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
CID 23663644
4-Amino-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid
CID 20155036

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride?
The IUPAC name of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride (CID 54005549) is 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride.
What is the SMILES notation for 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride?
The canonical SMILES for 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride is Nc1c(S(=O)(=O)Cl)cc([N+](=O)[O-])c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O.
What is the InChIKey of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride?
The InChIKey is KOPXFXCIOMRWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClN3O8S/c15-27(25,26)8-4-7(18(23)24)10-11(12(8)16)14(20)9-5(13(10)19)2-1-3-6(9)17(21)22/h1-4H,16H2.
What are the key properties of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride?
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride has a molecular weight of 411.74 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride is sourced from PubChem (CID 54005549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).