1-chloro-4-dipropoxyphosphorylsulfanylbenzene

C12H18ClO3PS — CID 132526557

IUPAC1-chloro-4-dipropoxyphosphorylsulfanylbenzene
SMILESCCCOP(=O)(OCCC)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClO3PS/c1-3-9-15-17(14,16-10-4-2)18-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyVYONVYDPVZEPHP-UHFFFAOYSA-N
MW308.77 g/mol
LogP5.39
Rot. Bonds8

About 1-chloro-4-dipropoxyphosphorylsulfanylbenzene

1-chloro-4-dipropoxyphosphorylsulfanylbenzene (PubChem CID 132526557) has the molecular formula C12H18ClO3PS and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-chloro-4-dipropoxyphosphorylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-dipropoxyphosphorylsulfanylbenzene
PubChem CID132526557
Molecular FormulaC12H18ClO3PS
Molecular Weight308.77 g/mol
Exact Mass308.04
IUPAC Name1-chloro-4-dipropoxyphosphorylsulfanylbenzene
SMILESCCCOP(=O)(OCCC)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClO3PS/c1-3-9-15-17(14,16-10-4-2)18-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyVYONVYDPVZEPHP-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.77
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-dipropoxyphosphorylsulfanylbenzene?
The IUPAC name of 1-chloro-4-dipropoxyphosphorylsulfanylbenzene (CID 132526557) is 1-chloro-4-dipropoxyphosphorylsulfanylbenzene.
What is the SMILES notation for 1-chloro-4-dipropoxyphosphorylsulfanylbenzene?
The canonical SMILES for 1-chloro-4-dipropoxyphosphorylsulfanylbenzene is CCCOP(=O)(OCCC)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-dipropoxyphosphorylsulfanylbenzene?
The InChIKey is VYONVYDPVZEPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClO3PS/c1-3-9-15-17(14,16-10-4-2)18-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-chloro-4-dipropoxyphosphorylsulfanylbenzene?
1-chloro-4-dipropoxyphosphorylsulfanylbenzene has a molecular weight of 308.77 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-dipropoxyphosphorylsulfanylbenzene is sourced from PubChem (CID 132526557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).