1-dodecylsulfanylethoxy dihydrogen phosphate

C14H31O5PS — CID 87744640

IUPAC1-dodecylsulfanylethoxy dihydrogen phosphate
SMILESCCCCCCCCCCCCSC(C)OOP(=O)(O)O
InChIInChI=1S/C14H31O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-21-14(2)18-19-20(15,16)17/h14H,3-13H2,1-2H3,(H2,15,16,17)
InChIKeyBWFSDMSOJFYTPP-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.03
Rot. Bonds15

About 1-dodecylsulfanylethoxy dihydrogen phosphate

1-dodecylsulfanylethoxy dihydrogen phosphate (PubChem CID 87744640) has the molecular formula C14H31O5PS and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-dodecylsulfanylethoxy dihydrogen phosphate.

Molecular Properties

Compound Name1-dodecylsulfanylethoxy dihydrogen phosphate
PubChem CID87744640
Molecular FormulaC14H31O5PS
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name1-dodecylsulfanylethoxy dihydrogen phosphate
SMILESCCCCCCCCCCCCSC(C)OOP(=O)(O)O
InChIInChI=1S/C14H31O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-21-14(2)18-19-20(15,16)17/h14H,3-13H2,1-2H3,(H2,15,16,17)
InChIKeyBWFSDMSOJFYTPP-UHFFFAOYSA-N
XLogP5.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
tris(1-dodecylsulfanylethyl) phosphate
CID 87744810
tris(1-hexylsulfanylethyl) phosphate
CID 87744029
henicosan-4-yloxy dihydrogen phosphate
CID 175269887
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
CID 88719780
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
2-hexadecylsulfanylethoxy dihydrogen phosphate
CID 87744656
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
CID 87210973
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanylethoxy dihydrogen phosphate?
The IUPAC name of 1-dodecylsulfanylethoxy dihydrogen phosphate (CID 87744640) is 1-dodecylsulfanylethoxy dihydrogen phosphate.
What is the SMILES notation for 1-dodecylsulfanylethoxy dihydrogen phosphate?
The canonical SMILES for 1-dodecylsulfanylethoxy dihydrogen phosphate is CCCCCCCCCCCCSC(C)OOP(=O)(O)O.
What is the InChIKey of 1-dodecylsulfanylethoxy dihydrogen phosphate?
The InChIKey is BWFSDMSOJFYTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-21-14(2)18-19-20(15,16)17/h14H,3-13H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-dodecylsulfanylethoxy dihydrogen phosphate?
1-dodecylsulfanylethoxy dihydrogen phosphate has a molecular weight of 342.44 g/mol, XLogP of 5.03, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanylethoxy dihydrogen phosphate is sourced from PubChem (CID 87744640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).