butyl (9-oxothioxanthen-3-yl) phosphate

C17H16O5PS- — CID 156673923

IUPACbutyl (9-oxothioxanthen-3-yl) phosphate
SMILESCCCCOP(=O)([O-])Oc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C17H17O5PS/c1-2-3-10-21-23(19,20)22-12-8-9-14-16(11-12)24-15-7-5-4-6-13(15)17(14)18/h4-9,11H,2-3,10H2,1H3,(H,19,20)/p-1
InChIKeyYVNUSXGTLJTWGC-UHFFFAOYSA-M
MW363.35 g/mol
LogP4.08
Rot. Bonds6

About butyl (9-oxothioxanthen-3-yl) phosphate

butyl (9-oxothioxanthen-3-yl) phosphate (PubChem CID 156673923) has the molecular formula C17H16O5PS- and a molecular weight of 363.35 g/mol. Its IUPAC name is butyl (9-oxothioxanthen-3-yl) phosphate.

Molecular Properties

Compound Namebutyl (9-oxothioxanthen-3-yl) phosphate
PubChem CID156673923
Molecular FormulaC17H16O5PS-
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Namebutyl (9-oxothioxanthen-3-yl) phosphate
SMILESCCCCOP(=O)([O-])Oc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C17H17O5PS/c1-2-3-10-21-23(19,20)22-12-8-9-14-16(11-12)24-15-7-5-4-6-13(15)17(14)18/h4-9,11H,2-3,10H2,1H3,(H,19,20)/p-1
InChIKeyYVNUSXGTLJTWGC-UHFFFAOYSA-M
XLogP4.08
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (9-oxothioxanthen-3-yl) phosphate?
The IUPAC name of butyl (9-oxothioxanthen-3-yl) phosphate (CID 156673923) is butyl (9-oxothioxanthen-3-yl) phosphate.
What is the SMILES notation for butyl (9-oxothioxanthen-3-yl) phosphate?
The canonical SMILES for butyl (9-oxothioxanthen-3-yl) phosphate is CCCCOP(=O)([O-])Oc1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of butyl (9-oxothioxanthen-3-yl) phosphate?
The InChIKey is YVNUSXGTLJTWGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17O5PS/c1-2-3-10-21-23(19,20)22-12-8-9-14-16(11-12)24-15-7-5-4-6-13(15)17(14)18/h4-9,11H,2-3,10H2,1H3,(H,19,20)/p-1.
What are the key properties of butyl (9-oxothioxanthen-3-yl) phosphate?
butyl (9-oxothioxanthen-3-yl) phosphate has a molecular weight of 363.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (9-oxothioxanthen-3-yl) phosphate is sourced from PubChem (CID 156673923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).