1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid

C18H18N2O12S4 — CID 172803052

IUPAC1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1c(cccc1S(=O)(=O)NC(C)S(=O)(=O)O)C2=O)S(=O)(=O)O
InChIInChI=1S/C18H18N2O12S4/c1-9(35(27,28)29)19-33(23,24)11-6-7-12-14(8-11)18(22)16-13(17(12)21)4-3-5-15(16)34(25,26)20-10(2)36(30,31)32/h3-10,19-20H,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyRDBWJXLVNFCYNL-UHFFFAOYSA-N
MW582.61 g/mol
LogP-0.51
Rot. Bonds8

About 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid

1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid (PubChem CID 172803052) has the molecular formula C18H18N2O12S4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid
PubChem CID172803052
Molecular FormulaC18H18N2O12S4
Molecular Weight582.61 g/mol
Exact Mass581.97
IUPAC Name1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1c(cccc1S(=O)(=O)NC(C)S(=O)(=O)O)C2=O)S(=O)(=O)O
InChIInChI=1S/C18H18N2O12S4/c1-9(35(27,28)29)19-33(23,24)11-6-7-12-14(8-11)18(22)16-13(17(12)21)4-3-5-15(16)34(25,26)20-10(2)36(30,31)32/h3-10,19-20H,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyRDBWJXLVNFCYNL-UHFFFAOYSA-N
XLogP-0.51
TPSA235.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid?
The IUPAC name of 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid (CID 172803052) is 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid.
What is the SMILES notation for 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid?
The canonical SMILES for 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid is CC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1c(cccc1S(=O)(=O)NC(C)S(=O)(=O)O)C2=O)S(=O)(=O)O.
What is the InChIKey of 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid?
The InChIKey is RDBWJXLVNFCYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O12S4/c1-9(35(27,28)29)19-33(23,24)11-6-7-12-14(8-11)18(22)16-13(17(12)21)4-3-5-15(16)34(25,26)20-10(2)36(30,31)32/h3-10,19-20H,1-2H3,(H,27,28,29)(H,30,31,32).
What are the key properties of 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid?
1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid has a molecular weight of 582.61 g/mol, XLogP of -0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid is sourced from PubChem (CID 172803052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).