1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate

C27H57O6PS3 — CID 101005827

IUPAC1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate
SMILESCCCCCCCCCCCCOP(=S)(OCCCCCCCCCCCC)SCC(C)OS(=O)(=O)O
InChIInChI=1S/C27H57O6PS3/c1-4-6-8-10-12-14-16-18-20-22-24-31-34(35,36-26-27(3)33-37(28,29)30)32-25-23-21-19-17-15-13-11-9-7-5-2/h27H,4-26H2,1-3H3,(H,28,29,30)
InChIKeyNLCGGLTTZUJDNK-UHFFFAOYSA-N
MW604.92 g/mol
LogP10.03
Rot. Bonds29

About 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate

1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate (PubChem CID 101005827) has the molecular formula C27H57O6PS3 and a molecular weight of 604.92 g/mol. Its IUPAC name is 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate
PubChem CID101005827
Molecular FormulaC27H57O6PS3
Molecular Weight604.92 g/mol
Exact Mass604.31
IUPAC Name1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate
SMILESCCCCCCCCCCCCOP(=S)(OCCCCCCCCCCCC)SCC(C)OS(=O)(=O)O
InChIInChI=1S/C27H57O6PS3/c1-4-6-8-10-12-14-16-18-20-22-24-31-34(35,36-26-27(3)33-37(28,29)30)32-25-23-21-19-17-15-13-11-9-7-5-2/h27H,4-26H2,1-3H3,(H,28,29,30)
InChIKeyNLCGGLTTZUJDNK-UHFFFAOYSA-N
XLogP10.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate
CID 15851141
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
hexyl 3-sulfooxybutanoate
CID 18955074
sodium dodecyl 3-sulfooxybutanoate
CID 18955087
(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
1-dodecoxyethyl hydrogen sulfate
CID 20975887
octyl (2R)-2-sulfooxypropanoate
CID 129387074
octadecyl 2-sulfooxypropanoate
CID 18954974
1-(dodecylamino)ethyl hydrogen sulfate
CID 166709195
dibutoxy-(dibutoxyphosphinothioylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 6612212
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613

Frequently Asked Questions

What is the IUPAC name of 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate?
The IUPAC name of 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate (CID 101005827) is 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate.
What is the SMILES notation for 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate?
The canonical SMILES for 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate is CCCCCCCCCCCCOP(=S)(OCCCCCCCCCCCC)SCC(C)OS(=O)(=O)O.
What is the InChIKey of 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate?
The InChIKey is NLCGGLTTZUJDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57O6PS3/c1-4-6-8-10-12-14-16-18-20-22-24-31-34(35,36-26-27(3)33-37(28,29)30)32-25-23-21-19-17-15-13-11-9-7-5-2/h27H,4-26H2,1-3H3,(H,28,29,30).
What are the key properties of 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate?
1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate has a molecular weight of 604.92 g/mol, XLogP of 10.03, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate is sourced from PubChem (CID 101005827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).