2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid

C16H11NO6S — CID 7122777

IUPAC2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO6S/c18-14(19)8-17-24(22,23)9-5-6-12-13(7-9)16(21)11-4-2-1-3-10(11)15(12)20/h1-7,17H,8H2,(H,18,19)
InChIKeyDURRDEYKNKAQFB-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.82
Rot. Bonds4

About 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid

2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid (PubChem CID 7122777) has the molecular formula C16H11NO6S and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid
PubChem CID7122777
Molecular FormulaC16H11NO6S
Molecular Weight345.33 g/mol
Exact Mass345.03
IUPAC Name2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO6S/c18-14(19)8-17-24(22,23)9-5-6-12-13(7-9)16(21)11-4-2-1-3-10(11)15(12)20/h1-7,17H,8H2,(H,18,19)
InChIKeyDURRDEYKNKAQFB-UHFFFAOYSA-N
XLogP0.82
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid (CID 7122777) is 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid?
The InChIKey is DURRDEYKNKAQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO6S/c18-14(19)8-17-24(22,23)9-5-6-12-13(7-9)16(21)11-4-2-1-3-10(11)15(12)20/h1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid?
2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid has a molecular weight of 345.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 7122777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).