1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid

C22H26N2O12S4 — CID 88742970

IUPAC1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid
SMILESCCCC(NS(=O)(=O)c1cccc2c1C(=O)c1cccc(S(=O)(=O)NC(CCC)S(=O)(=O)O)c1C2=O)S(=O)(=O)O
InChIInChI=1S/C22H26N2O12S4/c1-3-7-17(39(31,32)33)23-37(27,28)15-11-5-9-13-19(15)21(25)14-10-6-12-16(20(14)22(13)26)38(29,30)24-18(8-4-2)40(34,35)36/h5-6,9-12,17-18,23-24H,3-4,7-8H2,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyGPGIYWDFTNYAFA-UHFFFAOYSA-N
MW638.72 g/mol
LogP1.05
Rot. Bonds12

About 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid

1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid (PubChem CID 88742970) has the molecular formula C22H26N2O12S4 and a molecular weight of 638.72 g/mol. Its IUPAC name is 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid
PubChem CID88742970
Molecular FormulaC22H26N2O12S4
Molecular Weight638.72 g/mol
Exact Mass638.04
IUPAC Name1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid
SMILESCCCC(NS(=O)(=O)c1cccc2c1C(=O)c1cccc(S(=O)(=O)NC(CCC)S(=O)(=O)O)c1C2=O)S(=O)(=O)O
InChIInChI=1S/C22H26N2O12S4/c1-3-7-17(39(31,32)33)23-37(27,28)15-11-5-9-13-19(15)21(25)14-10-6-12-16(20(14)22(13)26)38(29,30)24-18(8-4-2)40(34,35)36/h5-6,9-12,17-18,23-24H,3-4,7-8H2,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyGPGIYWDFTNYAFA-UHFFFAOYSA-N
XLogP1.05
TPSA235.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 51.05
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-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid?
The IUPAC name of 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid (CID 88742970) is 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid.
What is the SMILES notation for 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid?
The canonical SMILES for 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid is CCCC(NS(=O)(=O)c1cccc2c1C(=O)c1cccc(S(=O)(=O)NC(CCC)S(=O)(=O)O)c1C2=O)S(=O)(=O)O.
What is the InChIKey of 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid?
The InChIKey is GPGIYWDFTNYAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O12S4/c1-3-7-17(39(31,32)33)23-37(27,28)15-11-5-9-13-19(15)21(25)14-10-6-12-16(20(14)22(13)26)38(29,30)24-18(8-4-2)40(34,35)36/h5-6,9-12,17-18,23-24H,3-4,7-8H2,1-2H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid?
1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid has a molecular weight of 638.72 g/mol, XLogP of 1.05, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9,10-dioxo-5-(1-sulfobutylsulfamoyl)anthracen-1-yl]sulfonylamino]butane-1-sulfonic acid is sourced from PubChem (CID 88742970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).