bis(4-dodecylsulfanylbutyl) hydrogen phosphate

C32H67O4PS2 — CID 142701976

IUPACbis(4-dodecylsulfanylbutyl) hydrogen phosphate
SMILESCCCCCCCCCCCCSCCCCOP(=O)(O)OCCCCSCCCCCCCCCCCC
InChIInChI=1S/C32H67O4PS2/c1-3-5-7-9-11-13-15-17-19-23-29-38-31-25-21-27-35-37(33,34)36-28-22-26-32-39-30-24-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)
InChIKeySQFIKDSSNVBXDH-UHFFFAOYSA-N
MW610.99 g/mol
LogP11.99
Rot. Bonds34

About bis(4-dodecylsulfanylbutyl) hydrogen phosphate

bis(4-dodecylsulfanylbutyl) hydrogen phosphate (PubChem CID 142701976) has the molecular formula C32H67O4PS2 and a molecular weight of 610.99 g/mol. Its IUPAC name is bis(4-dodecylsulfanylbutyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(4-dodecylsulfanylbutyl) hydrogen phosphate
PubChem CID142701976
Molecular FormulaC32H67O4PS2
Molecular Weight610.99 g/mol
Exact Mass610.42
IUPAC Namebis(4-dodecylsulfanylbutyl) hydrogen phosphate
SMILESCCCCCCCCCCCCSCCCCOP(=O)(O)OCCCCSCCCCCCCCCCCC
InChIInChI=1S/C32H67O4PS2/c1-3-5-7-9-11-13-15-17-19-23-29-38-31-25-21-27-35-37(33,34)36-28-22-26-32-39-30-24-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)
InChIKeySQFIKDSSNVBXDH-UHFFFAOYSA-N
XLogP11.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.99
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
3-heptadecylsulfanylpropyl methyl hydrogen phosphate
CID 175908049
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of bis(4-dodecylsulfanylbutyl) hydrogen phosphate?
The IUPAC name of bis(4-dodecylsulfanylbutyl) hydrogen phosphate (CID 142701976) is bis(4-dodecylsulfanylbutyl) hydrogen phosphate.
What is the SMILES notation for bis(4-dodecylsulfanylbutyl) hydrogen phosphate?
The canonical SMILES for bis(4-dodecylsulfanylbutyl) hydrogen phosphate is CCCCCCCCCCCCSCCCCOP(=O)(O)OCCCCSCCCCCCCCCCCC.
What is the InChIKey of bis(4-dodecylsulfanylbutyl) hydrogen phosphate?
The InChIKey is SQFIKDSSNVBXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67O4PS2/c1-3-5-7-9-11-13-15-17-19-23-29-38-31-25-21-27-35-37(33,34)36-28-22-26-32-39-30-24-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34).
What are the key properties of bis(4-dodecylsulfanylbutyl) hydrogen phosphate?
bis(4-dodecylsulfanylbutyl) hydrogen phosphate has a molecular weight of 610.99 g/mol, XLogP of 11.99, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-dodecylsulfanylbutyl) hydrogen phosphate is sourced from PubChem (CID 142701976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).