[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate

C22H25O4PS — CID 139932564

IUPAC[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate
SMILESCCCCP(OS(=O)(=O)O)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25O4PS/c1-2-3-19-27(26-28(23,24)25,20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3,(H,23,24,25)
InChIKeyCZLSONKGDKASIT-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.05
Rot. Bonds8

About [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate

[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate (PubChem CID 139932564) has the molecular formula C22H25O4PS and a molecular weight of 416.48 g/mol. Its IUPAC name is [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate.

Molecular Properties

Compound Name[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate
PubChem CID139932564
Molecular FormulaC22H25O4PS
Molecular Weight416.48 g/mol
Exact Mass416.12
IUPAC Name[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate
SMILESCCCCP(OS(=O)(=O)O)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25O4PS/c1-2-3-19-27(26-28(23,24)25,20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3,(H,23,24,25)
InChIKeyCZLSONKGDKASIT-UHFFFAOYSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris[butyl(triphenyl)-λ5-phosphanyl] borate
CID 141029383
dimethyl 2-[butyl(triphenyl)-λ5-phosphanyl]oxysulfonylbenzene-1,4-dicarboxylate
CID 139649733
[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 87299159
[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
CID 134978514
dibromo-butyl-diphenyl-λ5-phosphane
CID 134984074
benzenesulfonic acid;nonane
CID 158294552
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
dihydroxy-octoxy-octyl-phenyl-λ5-phosphane
CID 141124882
trimethyl-pentyl-phenyl-λ5-phosphane
CID 141147605
azane;pentoxybenzene;sulfuric acid
CID 173020031
dodecyl-trihydroxy-phenyl-λ5-phosphane
CID 57297233
benzenesulfonic acid;butan-1-ol
CID 174774031

Frequently Asked Questions

What is the IUPAC name of [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate?
The IUPAC name of [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate (CID 139932564) is [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate.
What is the SMILES notation for [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate?
The canonical SMILES for [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate is CCCCP(OS(=O)(=O)O)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate?
The InChIKey is CZLSONKGDKASIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O4PS/c1-2-3-19-27(26-28(23,24)25,20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3,(H,23,24,25).
What are the key properties of [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate?
[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate has a molecular weight of 416.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate is sourced from PubChem (CID 139932564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).