(4-amino-9,10-dioxoanthracen-1-yl) sulfite

C14H8NO5S- — CID 57176324

IUPAC(4-amino-9,10-dioxoanthracen-1-yl) sulfite
SMILESNc1ccc(OS(=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9NO5S/c15-9-5-6-10(20-21(18)19)12-11(9)13(16)7-3-1-2-4-8(7)14(12)17/h1-6H,15H2,(H,18,19)/p-1
InChIKeyHSNXNOLEMDIBDP-UHFFFAOYSA-M
MW302.29 g/mol
LogP1.22
Rot. Bonds2

About (4-amino-9,10-dioxoanthracen-1-yl) sulfite

(4-amino-9,10-dioxoanthracen-1-yl) sulfite (PubChem CID 57176324) has the molecular formula C14H8NO5S- and a molecular weight of 302.29 g/mol. Its IUPAC name is (4-amino-9,10-dioxoanthracen-1-yl) sulfite.

Molecular Properties

Compound Name(4-amino-9,10-dioxoanthracen-1-yl) sulfite
PubChem CID57176324
Molecular FormulaC14H8NO5S-
Molecular Weight302.29 g/mol
Exact Mass302.01
IUPAC Name(4-amino-9,10-dioxoanthracen-1-yl) sulfite
SMILESNc1ccc(OS(=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9NO5S/c15-9-5-6-10(20-21(18)19)12-11(9)13(16)7-3-1-2-4-8(7)14(12)17/h1-6H,15H2,(H,18,19)/p-1
InChIKeyHSNXNOLEMDIBDP-UHFFFAOYSA-M
XLogP1.22
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-9,10-dioxoanthracen-1-yl) sulfite?
The IUPAC name of (4-amino-9,10-dioxoanthracen-1-yl) sulfite (CID 57176324) is (4-amino-9,10-dioxoanthracen-1-yl) sulfite.
What is the SMILES notation for (4-amino-9,10-dioxoanthracen-1-yl) sulfite?
The canonical SMILES for (4-amino-9,10-dioxoanthracen-1-yl) sulfite is Nc1ccc(OS(=O)[O-])c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (4-amino-9,10-dioxoanthracen-1-yl) sulfite?
The InChIKey is HSNXNOLEMDIBDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO5S/c15-9-5-6-10(20-21(18)19)12-11(9)13(16)7-3-1-2-4-8(7)14(12)17/h1-6H,15H2,(H,18,19)/p-1.
What are the key properties of (4-amino-9,10-dioxoanthracen-1-yl) sulfite?
(4-amino-9,10-dioxoanthracen-1-yl) sulfite has a molecular weight of 302.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-9,10-dioxoanthracen-1-yl) sulfite is sourced from PubChem (CID 57176324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).