(9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate

C14H10N2O8S2 — CID 122191567

IUPAC(9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate
SMILESNS(=O)(=O)Oc1ccc2c(c1)C(=O)c1cc(OS(N)(=O)=O)ccc1C2=O
InChIInChI=1S/C14H10N2O8S2/c15-25(19,20)23-7-1-3-9-11(5-7)14(18)12-6-8(24-26(16,21)22)2-4-10(12)13(9)17/h1-6H,(H2,15,19,20)(H2,16,21,22)
InChIKeySWMDJTNLGNARJA-UHFFFAOYSA-N
MW398.37 g/mol
LogP-0.37
Rot. Bonds4

About (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate

(9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate (PubChem CID 122191567) has the molecular formula C14H10N2O8S2 and a molecular weight of 398.37 g/mol. Its IUPAC name is (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate.

Molecular Properties

Compound Name(9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate
PubChem CID122191567
Molecular FormulaC14H10N2O8S2
Molecular Weight398.37 g/mol
Exact Mass397.99
IUPAC Name(9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate
SMILESNS(=O)(=O)Oc1ccc2c(c1)C(=O)c1cc(OS(N)(=O)=O)ccc1C2=O
InChIInChI=1S/C14H10N2O8S2/c15-25(19,20)23-7-1-3-9-11(5-7)14(18)12-6-8(24-26(16,21)22)2-4-10(12)13(9)17/h1-6H,(H2,15,19,20)(H2,16,21,22)
InChIKeySWMDJTNLGNARJA-UHFFFAOYSA-N
XLogP-0.37
TPSA172.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate?
The IUPAC name of (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate (CID 122191567) is (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate.
What is the SMILES notation for (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate?
The canonical SMILES for (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate is NS(=O)(=O)Oc1ccc2c(c1)C(=O)c1cc(OS(N)(=O)=O)ccc1C2=O.
What is the InChIKey of (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate?
The InChIKey is SWMDJTNLGNARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O8S2/c15-25(19,20)23-7-1-3-9-11(5-7)14(18)12-6-8(24-26(16,21)22)2-4-10(12)13(9)17/h1-6H,(H2,15,19,20)(H2,16,21,22).
What are the key properties of (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate?
(9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate has a molecular weight of 398.37 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate is sourced from PubChem (CID 122191567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).