1,5,7-tris(nitrosulfanyl)xanthen-9-one

C13H5N3O8S3 — CID 57055562

IUPAC1,5,7-tris(nitrosulfanyl)xanthen-9-one
SMILESO=c1c2cc(S[N+](=O)[O-])cc(S[N+](=O)[O-])c2oc2cccc(S[N+](=O)[O-])c12
InChIInChI=1S/C13H5N3O8S3/c17-12-7-4-6(25-14(18)19)5-10(27-16(22)23)13(7)24-8-2-1-3-9(11(8)12)26-15(20)21/h1-5H
InChIKeyPTGZMMAZEUTGFT-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.80
Rot. Bonds6

About 1,5,7-tris(nitrosulfanyl)xanthen-9-one

1,5,7-tris(nitrosulfanyl)xanthen-9-one (PubChem CID 57055562) has the molecular formula C13H5N3O8S3 and a molecular weight of 427.40 g/mol. Its IUPAC name is 1,5,7-tris(nitrosulfanyl)xanthen-9-one.

Molecular Properties

Compound Name1,5,7-tris(nitrosulfanyl)xanthen-9-one
PubChem CID57055562
Molecular FormulaC13H5N3O8S3
Molecular Weight427.40 g/mol
Exact Mass426.92
IUPAC Name1,5,7-tris(nitrosulfanyl)xanthen-9-one
SMILESO=c1c2cc(S[N+](=O)[O-])cc(S[N+](=O)[O-])c2oc2cccc(S[N+](=O)[O-])c12
InChIInChI=1S/C13H5N3O8S3/c17-12-7-4-6(25-14(18)19)5-10(27-16(22)23)13(7)24-8-2-1-3-9(11(8)12)26-15(20)21/h1-5H
InChIKeyPTGZMMAZEUTGFT-UHFFFAOYSA-N
XLogP3.80
TPSA159.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,7-tris(nitrosulfanyl)xanthen-9-one?
The IUPAC name of 1,5,7-tris(nitrosulfanyl)xanthen-9-one (CID 57055562) is 1,5,7-tris(nitrosulfanyl)xanthen-9-one.
What is the SMILES notation for 1,5,7-tris(nitrosulfanyl)xanthen-9-one?
The canonical SMILES for 1,5,7-tris(nitrosulfanyl)xanthen-9-one is O=c1c2cc(S[N+](=O)[O-])cc(S[N+](=O)[O-])c2oc2cccc(S[N+](=O)[O-])c12.
What is the InChIKey of 1,5,7-tris(nitrosulfanyl)xanthen-9-one?
The InChIKey is PTGZMMAZEUTGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N3O8S3/c17-12-7-4-6(25-14(18)19)5-10(27-16(22)23)13(7)24-8-2-1-3-9(11(8)12)26-15(20)21/h1-5H.
What are the key properties of 1,5,7-tris(nitrosulfanyl)xanthen-9-one?
1,5,7-tris(nitrosulfanyl)xanthen-9-one has a molecular weight of 427.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7-tris(nitrosulfanyl)xanthen-9-one is sourced from PubChem (CID 57055562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).