2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

C16H25O3PS — CID 44563664

IUPAC2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESCCCCCCCCCSP1(=O)OCc2ccccc2O1
InChIInChI=1S/C16H25O3PS/c1-2-3-4-5-6-7-10-13-21-20(17)18-14-15-11-8-9-12-16(15)19-20/h8-9,11-12H,2-7,10,13-14H2,1H3
InChIKeyATRXVHSTLIICQU-UHFFFAOYSA-N
MW328.41 g/mol
LogP6.19
Rot. Bonds9

About 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (PubChem CID 44563664) has the molecular formula C16H25O3PS and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.

Molecular Properties

Compound Name2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
PubChem CID44563664
Molecular FormulaC16H25O3PS
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESCCCCCCCCCSP1(=O)OCc2ccccc2O1
InChIInChI=1S/C16H25O3PS/c1-2-3-4-5-6-7-10-13-21-20(17)18-14-15-11-8-9-12-16(15)19-20/h8-9,11-12H,2-7,10,13-14H2,1H3
InChIKeyATRXVHSTLIICQU-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The IUPAC name of 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (CID 44563664) is 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.
What is the SMILES notation for 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The canonical SMILES for 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is CCCCCCCCCSP1(=O)OCc2ccccc2O1.
What is the InChIKey of 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The InChIKey is ATRXVHSTLIICQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O3PS/c1-2-3-4-5-6-7-10-13-21-20(17)18-14-15-11-8-9-12-16(15)19-20/h8-9,11-12H,2-7,10,13-14H2,1H3.
What are the key properties of 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide has a molecular weight of 328.41 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonylsulfanyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is sourced from PubChem (CID 44563664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).