1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene

C28H49O2PS2-2 — CID 101318693

IUPAC1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene
SMILESCCCCCCCCCCCc1cccc(O[P+]([O-])([S-])[S-])c1CCCCCCCCCCC
InChIInChI=1S/C28H51O2PS2/c1-3-5-7-9-11-13-15-17-19-22-26-23-21-25-28(30-31(29,32)33)27(26)24-20-18-16-14-12-10-8-6-4-2/h21,23,25H,3-20,22,24H2,1-2H3,(H2,29,32,33)/p-2
InChIKeyBFMNYNSFWJHALX-UHFFFAOYSA-L
MW512.81 g/mol
LogP9.34
Rot. Bonds22

About 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene

1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene (PubChem CID 101318693) has the molecular formula C28H49O2PS2-2 and a molecular weight of 512.81 g/mol. Its IUPAC name is 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene.

Molecular Properties

Compound Name1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene
PubChem CID101318693
Molecular FormulaC28H49O2PS2-2
Molecular Weight512.81 g/mol
Exact Mass512.29
IUPAC Name1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene
SMILESCCCCCCCCCCCc1cccc(O[P+]([O-])([S-])[S-])c1CCCCCCCCCCC
InChIInChI=1S/C28H51O2PS2/c1-3-5-7-9-11-13-15-17-19-22-26-23-21-25-28(30-31(29,32)33)27(26)24-20-18-16-14-12-10-8-6-4-2/h21,23,25H,3-20,22,24H2,1-2H3,(H2,29,32,33)/p-2
InChIKeyBFMNYNSFWJHALX-UHFFFAOYSA-L
XLogP9.34
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.81
LogP ≤ 59.34
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
1,2-dihexyl-3-methylbenzene
CID 15920121
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651
CID 66641444
CID 66641444
zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 68945518
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515

Frequently Asked Questions

What is the IUPAC name of 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene?
The IUPAC name of 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene (CID 101318693) is 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene.
What is the SMILES notation for 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene?
The canonical SMILES for 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene is CCCCCCCCCCCc1cccc(O[P+]([O-])([S-])[S-])c1CCCCCCCCCCC.
What is the InChIKey of 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene?
The InChIKey is BFMNYNSFWJHALX-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H51O2PS2/c1-3-5-7-9-11-13-15-17-19-22-26-23-21-25-28(30-31(29,32)33)27(26)24-20-18-16-14-12-10-8-6-4-2/h21,23,25H,3-20,22,24H2,1-2H3,(H2,29,32,33)/p-2.
What are the key properties of 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene?
1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene has a molecular weight of 512.81 g/mol, XLogP of 9.34, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene is sourced from PubChem (CID 101318693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).