4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite

C22H47O3PS2 — CID 54212091

IUPAC4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite
SMILESCCCCCCCCCSC(CCCOP(O)O)SCCCCCCCCC
InChIInChI=1S/C22H47O3PS2/c1-3-5-7-9-11-13-15-20-27-22(18-17-19-25-26(23)24)28-21-16-14-12-10-8-6-4-2/h22-24H,3-21H2,1-2H3
InChIKeyPWQAXMRJVRKNFK-UHFFFAOYSA-N
MW454.72 g/mol
LogP8.29
Rot. Bonds23

About 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite

4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite (PubChem CID 54212091) has the molecular formula C22H47O3PS2 and a molecular weight of 454.72 g/mol. Its IUPAC name is 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite.

Molecular Properties

Compound Name4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite
PubChem CID54212091
Molecular FormulaC22H47O3PS2
Molecular Weight454.72 g/mol
Exact Mass454.27
IUPAC Name4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite
SMILESCCCCCCCCCSC(CCCOP(O)O)SCCCCCCCCC
InChIInChI=1S/C22H47O3PS2/c1-3-5-7-9-11-13-15-20-27-22(18-17-19-25-26(23)24)28-21-16-14-12-10-8-6-4-2/h22-24H,3-21H2,1-2H3
InChIKeyPWQAXMRJVRKNFK-UHFFFAOYSA-N
XLogP8.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;hexyl dihydrogen phosphite
CID 173357133
1-(1-dodecylsulfanylbutylsulfanyl)dodecane
CID 21446623
pentyl dihydrogen phosphite;zinc
CID 88839337
2,2-bis(hydroxymethyl)propane-1,3-diol;tetradecyl dihydrogen phosphite
CID 175158559
6-ethyloctyl dihydrogen phosphite
CID 141350214
didecyl hydrogen phosphite
CID 14151265
[(E)-3-hydroxyoctadec-4-enyl] dihydrogen phosphite
CID 144692108
hexoxy-bis(hexylsulfanyl)phosphane
CID 87318864
diheptoxy(heptylsulfanyl)phosphane
CID 54315331
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
propyl tetradecyl hydrogen phosphite
CID 121403997
pentadecoxyphosphonamidous acid
CID 149252404

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite?
The IUPAC name of 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite (CID 54212091) is 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite.
What is the SMILES notation for 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite?
The canonical SMILES for 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite is CCCCCCCCCSC(CCCOP(O)O)SCCCCCCCCC.
What is the InChIKey of 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite?
The InChIKey is PWQAXMRJVRKNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O3PS2/c1-3-5-7-9-11-13-15-20-27-22(18-17-19-25-26(23)24)28-21-16-14-12-10-8-6-4-2/h22-24H,3-21H2,1-2H3.
What are the key properties of 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite?
4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite has a molecular weight of 454.72 g/mol, XLogP of 8.29, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite is sourced from PubChem (CID 54212091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).