3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one

C14H16ClO5PS — CID 2871

IUPAC3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
SMILESCCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIInChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
InChIKeyBXNANOICGRISHX-UHFFFAOYSA-N
MW362.77 g/mol
LogP4.43
Rot. Bonds6

About 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one

3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one (PubChem CID 2871) has the molecular formula C14H16ClO5PS and a molecular weight of 362.77 g/mol. Its IUPAC name is 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
PubChem CID2871
Molecular FormulaC14H16ClO5PS
Molecular Weight362.77 g/mol
Exact Mass362.01
IUPAC Name3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
SMILESCCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIInChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
InChIKeyBXNANOICGRISHX-UHFFFAOYSA-N
XLogP4.43
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
Haloxon
CID 9454
4-Methylumbelliferyl acetate
CID 366
7-Ethoxycoumarin
CID 35703
5,7-Dihydroxy-4-methylcoumarin
CID 5354284
4-Methyl-7-(2-propyn-1-yloxy)-2H-1-benzopyran-2-one
CID 68872
7-Methoxy-4-methylcoumarin
CID 390807
Chlorferon
CID 5355079

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one?
The IUPAC name of 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one (CID 2871) is 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one.
What is the SMILES notation for 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one?
The canonical SMILES for 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one is CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1.
What is the InChIKey of 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one?
The InChIKey is BXNANOICGRISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one?
3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one has a molecular weight of 362.77 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one is sourced from PubChem (CID 2871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).