(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium

C14H10NO6S+ — CID 145160130

IUPAC(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium
SMILES[NH3+]OS(=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9NO6S/c15-21-22(20)9-5-8(16)10-11(14(9)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5H,15H3,(H-,16,17,18,19)/p+1
InChIKeyBGUSCUVDPRHWCS-UHFFFAOYSA-O
MW320.30 g/mol
LogP0.07
Rot. Bonds2

About (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium

(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium (PubChem CID 145160130) has the molecular formula C14H10NO6S+ and a molecular weight of 320.30 g/mol. Its IUPAC name is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium.

Molecular Properties

Compound Name(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium
PubChem CID145160130
Molecular FormulaC14H10NO6S+
Molecular Weight320.30 g/mol
Exact Mass320.02
IUPAC Name(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium
SMILES[NH3+]OS(=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9NO6S/c15-21-22(20)9-5-8(16)10-11(14(9)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5H,15H3,(H-,16,17,18,19)/p+1
InChIKeyBGUSCUVDPRHWCS-UHFFFAOYSA-O
XLogP0.07
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium?
The IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium (CID 145160130) is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium.
What is the SMILES notation for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium?
The canonical SMILES for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium is [NH3+]OS(=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium?
The InChIKey is BGUSCUVDPRHWCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9NO6S/c15-21-22(20)9-5-8(16)10-11(14(9)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5H,15H3,(H-,16,17,18,19)/p+1.
What are the key properties of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium?
(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium has a molecular weight of 320.30 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium is sourced from PubChem (CID 145160130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).