(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate

C21H45O5PS — CID 88719949

IUPAC(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCC(C)(COP(=O)(O)O)OC
InChIInChI=1S/C21H45O5PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-21(2,25-3)19-26-27(22,23)24/h4-20H2,1-3H3,(H2,22,23,24)
InChIKeyIKUGIOHOXOCYJL-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.72
Rot. Bonds21

About (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate

(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate (PubChem CID 88719949) has the molecular formula C21H45O5PS and a molecular weight of 440.63 g/mol. Its IUPAC name is (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate
PubChem CID88719949
Molecular FormulaC21H45O5PS
Molecular Weight440.63 g/mol
Exact Mass440.27
IUPAC Name(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCC(C)(COP(=O)(O)O)OC
InChIInChI=1S/C21H45O5PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-21(2,25-3)19-26-27(22,23)24/h4-20H2,1-3H3,(H2,22,23,24)
InChIKeyIKUGIOHOXOCYJL-UHFFFAOYSA-N
XLogP6.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid
CID 57064211
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol
CID 19428705
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
hexyl dihydrogen phosphate;neodymium
CID 174801976
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
3-heptadecylsulfanylpropyl methyl hydrogen phosphate
CID 175908049

Frequently Asked Questions

What is the IUPAC name of (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate?
The IUPAC name of (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate (CID 88719949) is (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate.
What is the SMILES notation for (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate?
The canonical SMILES for (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate is CCCCCCCCCCCCCCCCSCC(C)(COP(=O)(O)O)OC.
What is the InChIKey of (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate?
The InChIKey is IKUGIOHOXOCYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O5PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-21(2,25-3)19-26-27(22,23)24/h4-20H2,1-3H3,(H2,22,23,24).
What are the key properties of (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate?
(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate has a molecular weight of 440.63 g/mol, XLogP of 6.72, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate is sourced from PubChem (CID 88719949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).