4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde

C21H19O3PS2 — CID 132564137

IUPAC4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde
SMILESCc1ccc(OP(=S)(Oc2ccc(C)cc2)Sc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H19O3PS2/c1-16-3-9-19(10-4-16)23-25(26,24-20-11-5-17(2)6-12-20)27-21-13-7-18(15-22)8-14-21/h3-15H,1-2H3
InChIKeyQWAQLBUXBHOIHB-UHFFFAOYSA-N
MW414.49 g/mol
LogP6.59
Rot. Bonds7

About 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde

4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde (PubChem CID 132564137) has the molecular formula C21H19O3PS2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde
PubChem CID132564137
Molecular FormulaC21H19O3PS2
Molecular Weight414.49 g/mol
Exact Mass414.05
IUPAC Name4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde
SMILESCc1ccc(OP(=S)(Oc2ccc(C)cc2)Sc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H19O3PS2/c1-16-3-9-19(10-4-16)23-25(26,24-20-11-5-17(2)6-12-20)27-21-13-7-18(15-22)8-14-21/h3-15H,1-2H3
InChIKeyQWAQLBUXBHOIHB-UHFFFAOYSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylphenoxy)phosphinothioylsulfanylthallium
CID 609596
sodium;hydride;4-methylbenzaldehyde
CID 173013137
(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
4-methoxybenzaldehyde;toluene
CID 174462701
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)
CID 18762380
diethyl (4-formylphenyl) phosphate
CID 10539111
4-[bis(diethylamino)phosphoryloxy]benzaldehyde
CID 59365470
(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
4-[2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde
CID 23408905
alumane;tris(4-methylphenyl) phosphate
CID 174515145

Frequently Asked Questions

What is the IUPAC name of 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde?
The IUPAC name of 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde (CID 132564137) is 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde.
What is the SMILES notation for 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde?
The canonical SMILES for 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde is Cc1ccc(OP(=S)(Oc2ccc(C)cc2)Sc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde?
The InChIKey is QWAQLBUXBHOIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O3PS2/c1-16-3-9-19(10-4-16)23-25(26,24-20-11-5-17(2)6-12-20)27-21-13-7-18(15-22)8-14-21/h3-15H,1-2H3.
What are the key properties of 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde?
4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde has a molecular weight of 414.49 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(4-methylphenoxy)phosphinothioylsulfanylbenzaldehyde is sourced from PubChem (CID 132564137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).