4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate

C12H27O6PS3 — CID 15851141

IUPAC4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate
SMILESCCCCOP(=S)(OCCCC)SCCCCOS(=O)(=O)O
InChIInChI=1S/C12H27O6PS3/c1-3-5-9-16-19(20,17-10-6-4-2)21-12-8-7-11-18-22(13,14)15/h3-12H2,1-2H3,(H,13,14,15)
InChIKeyMOKHYPQGLLSRBD-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.18
Rot. Bonds15

About 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate

4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate (PubChem CID 15851141) has the molecular formula C12H27O6PS3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate.

Molecular Properties

Compound Name4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate
PubChem CID15851141
Molecular FormulaC12H27O6PS3
Molecular Weight394.52 g/mol
Exact Mass394.07
IUPAC Name4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate
SMILESCCCCOP(=S)(OCCCC)SCCCCOS(=O)(=O)O
InChIInChI=1S/C12H27O6PS3/c1-3-5-9-16-19(20,17-10-6-4-2)21-12-8-7-11-18-22(13,14)15/h3-12H2,1-2H3,(H,13,14,15)
InChIKeyMOKHYPQGLLSRBD-UHFFFAOYSA-N
XLogP4.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.18
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

didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate
CID 15851140
magnesium icosyl hydrogen sulfate
CID 21125099
butyl hydrogen sulfate;phosphane
CID 173112718
3-dibutoxyphosphinothioylsulfanylpropanoic acid
CID 12736290
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
butyl hydrogen sulfate;hydrazine
CID 88762415
1-didodecoxyphosphinothioylsulfanylpropan-2-yl hydrogen sulfate
CID 101005827
CID 141192629
CID 141192629
CID 87182380
CID 87182380
alumane;octadecyl hydrogen sulfate
CID 175420064

Frequently Asked Questions

What is the IUPAC name of 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate?
The IUPAC name of 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate (CID 15851141) is 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate.
What is the SMILES notation for 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate?
The canonical SMILES for 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate is CCCCOP(=S)(OCCCC)SCCCCOS(=O)(=O)O.
What is the InChIKey of 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate?
The InChIKey is MOKHYPQGLLSRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O6PS3/c1-3-5-9-16-19(20,17-10-6-4-2)21-12-8-7-11-18-22(13,14)15/h3-12H2,1-2H3,(H,13,14,15).
What are the key properties of 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate?
4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate has a molecular weight of 394.52 g/mol, XLogP of 4.18, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate is sourced from PubChem (CID 15851141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).