(1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate

C13H17O6PS — CID 11404791

IUPAC(1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17O6PS/c1-3-17-20(14,18-4-2)19-12-9-10-21(15,16)13-8-6-5-7-11(12)13/h5-9H,3-4,10H2,1-2H3
InChIKeyXMNUNCIASHDNGQ-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.01
Rot. Bonds6

About (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate

(1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate (PubChem CID 11404791) has the molecular formula C13H17O6PS and a molecular weight of 332.31 g/mol. Its IUPAC name is (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate.

Molecular Properties

Compound Name(1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate
PubChem CID11404791
Molecular FormulaC13H17O6PS
Molecular Weight332.31 g/mol
Exact Mass332.05
IUPAC Name(1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17O6PS/c1-3-17-20(14,18-4-2)19-12-9-10-21(15,16)13-8-6-5-7-11(12)13/h5-9H,3-4,10H2,1-2H3
InChIKeyXMNUNCIASHDNGQ-UHFFFAOYSA-N
XLogP3.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate?
The IUPAC name of (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate (CID 11404791) is (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate.
What is the SMILES notation for (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate?
The canonical SMILES for (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate is CCOP(=O)(OCC)OC1=CCS(=O)(=O)c2ccccc21.
What is the InChIKey of (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate?
The InChIKey is XMNUNCIASHDNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O6PS/c1-3-17-20(14,18-4-2)19-12-9-10-21(15,16)13-8-6-5-7-11(12)13/h5-9H,3-4,10H2,1-2H3.
What are the key properties of (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate?
(1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate has a molecular weight of 332.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate is sourced from PubChem (CID 11404791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).