4-dodecylsulfanylbutyl dihydrogen phosphate

C16H35O4PS — CID 142701975

IUPAC4-dodecylsulfanylbutyl dihydrogen phosphate
SMILESCCCCCCCCCCCCSCCCCOP(=O)(O)O
InChIInChI=1S/C16H35O4PS/c1-2-3-4-5-6-7-8-9-10-12-15-22-16-13-11-14-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)
InChIKeyVGZRANSNRDBTCZ-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.53
Rot. Bonds17

About 4-dodecylsulfanylbutyl dihydrogen phosphate

4-dodecylsulfanylbutyl dihydrogen phosphate (PubChem CID 142701975) has the molecular formula C16H35O4PS and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-dodecylsulfanylbutyl dihydrogen phosphate.

Molecular Properties

Compound Name4-dodecylsulfanylbutyl dihydrogen phosphate
PubChem CID142701975
Molecular FormulaC16H35O4PS
Molecular Weight354.49 g/mol
Exact Mass354.20
IUPAC Name4-dodecylsulfanylbutyl dihydrogen phosphate
SMILESCCCCCCCCCCCCSCCCCOP(=O)(O)O
InChIInChI=1S/C16H35O4PS/c1-2-3-4-5-6-7-8-9-10-12-15-22-16-13-11-14-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)
InChIKeyVGZRANSNRDBTCZ-UHFFFAOYSA-N
XLogP5.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
CID 141312091
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexyl dihydrogen phosphate;neodymium
CID 174801976
iron;octadecyl dihydrogen phosphate
CID 175059517
CID 170843971
CID 170843971
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanylbutyl dihydrogen phosphate?
The IUPAC name of 4-dodecylsulfanylbutyl dihydrogen phosphate (CID 142701975) is 4-dodecylsulfanylbutyl dihydrogen phosphate.
What is the SMILES notation for 4-dodecylsulfanylbutyl dihydrogen phosphate?
The canonical SMILES for 4-dodecylsulfanylbutyl dihydrogen phosphate is CCCCCCCCCCCCSCCCCOP(=O)(O)O.
What is the InChIKey of 4-dodecylsulfanylbutyl dihydrogen phosphate?
The InChIKey is VGZRANSNRDBTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4PS/c1-2-3-4-5-6-7-8-9-10-12-15-22-16-13-11-14-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19).
What are the key properties of 4-dodecylsulfanylbutyl dihydrogen phosphate?
4-dodecylsulfanylbutyl dihydrogen phosphate has a molecular weight of 354.49 g/mol, XLogP of 5.53, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanylbutyl dihydrogen phosphate is sourced from PubChem (CID 142701975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).