bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium

C26H38O3PS2+ — CID 23361437

IUPACbis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium
SMILESCC(C)C(O[P+](=O)OC(Sc1ccccc1)(C(C)C)C(C)C)(Sc1ccccc1)C(C)C
InChIInChI=1S/C26H38O3PS2/c1-19(2)25(20(3)4,31-23-15-11-9-12-16-23)28-30(27)29-26(21(5)6,22(7)8)32-24-17-13-10-14-18-24/h9-22H,1-8H3/q+1
InChIKeyPBLMOCSISPDWHD-UHFFFAOYSA-N
MW493.70 g/mol
LogP9.28
Rot. Bonds12

About bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium

bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium (PubChem CID 23361437) has the molecular formula C26H38O3PS2+ and a molecular weight of 493.70 g/mol. Its IUPAC name is bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium
PubChem CID23361437
Molecular FormulaC26H38O3PS2+
Molecular Weight493.70 g/mol
Exact Mass493.20
IUPAC Namebis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium
SMILESCC(C)C(O[P+](=O)OC(Sc1ccccc1)(C(C)C)C(C)C)(Sc1ccccc1)C(C)C
InChIInChI=1S/C26H38O3PS2/c1-19(2)25(20(3)4,31-23-15-11-9-12-16-23)28-30(27)29-26(21(5)6,22(7)8)32-24-17-13-10-14-18-24/h9-22H,1-8H3/q+1
InChIKeyPBLMOCSISPDWHD-UHFFFAOYSA-N
XLogP9.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium?
The IUPAC name of bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium (CID 23361437) is bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium.
What is the SMILES notation for bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium?
The canonical SMILES for bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium is CC(C)C(O[P+](=O)OC(Sc1ccccc1)(C(C)C)C(C)C)(Sc1ccccc1)C(C)C.
What is the InChIKey of bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium?
The InChIKey is PBLMOCSISPDWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3PS2/c1-19(2)25(20(3)4,31-23-15-11-9-12-16-23)28-30(27)29-26(21(5)6,22(7)8)32-24-17-13-10-14-18-24/h9-22H,1-8H3/q+1.
What are the key properties of bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium?
bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium has a molecular weight of 493.70 g/mol, XLogP of 9.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,4-dimethyl-3-phenylsulfanylpentan-3-yl)oxy]-oxophosphanium is sourced from PubChem (CID 23361437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).