4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid

C21H13NO6S — CID 7113151

IUPAC4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H13NO6S/c23-19-15-3-1-2-4-16(15)20(24)18-11-14(9-10-17(18)19)29(27,28)22-13-7-5-12(6-8-13)21(25)26/h1-11,22H,(H,25,26)
InChIKeyBTMWPCZAKUWSNT-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.96
Rot. Bonds4

About 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid

4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid (PubChem CID 7113151) has the molecular formula C21H13NO6S and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid
PubChem CID7113151
Molecular FormulaC21H13NO6S
Molecular Weight407.40 g/mol
Exact Mass407.05
IUPAC Name4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H13NO6S/c23-19-15-3-1-2-4-16(15)20(24)18-11-14(9-10-17(18)19)29(27,28)22-13-7-5-12(6-8-13)21(25)26/h1-11,22H,(H,25,26)
InChIKeyBTMWPCZAKUWSNT-UHFFFAOYSA-N
XLogP2.96
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.96
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 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid (CID 7113151) is 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid?
The InChIKey is BTMWPCZAKUWSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO6S/c23-19-15-3-1-2-4-16(15)20(24)18-11-14(9-10-17(18)19)29(27,28)22-13-7-5-12(6-8-13)21(25)26/h1-11,22H,(H,25,26).
What are the key properties of 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid?
4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid has a molecular weight of 407.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 7113151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).