4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate

C10H23O6PS3 — CID 15851140

IUPAC4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate
SMILESCC(C)OP(=S)(OC(C)C)SCCCCOS(=O)(=O)O
InChIInChI=1S/C10H23O6PS3/c1-9(2)15-17(18,16-10(3)4)19-8-6-5-7-14-20(11,12)13/h9-10H,5-8H2,1-4H3,(H,11,12,13)
InChIKeyBMHXWFFFFMSWRG-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.39
Rot. Bonds11

About 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate

4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate (PubChem CID 15851140) has the molecular formula C10H23O6PS3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate.

Molecular Properties

Compound Name4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate
PubChem CID15851140
Molecular FormulaC10H23O6PS3
Molecular Weight366.46 g/mol
Exact Mass366.04
IUPAC Name4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate
SMILESCC(C)OP(=S)(OC(C)C)SCCCCOS(=O)(=O)O
InChIInChI=1S/C10H23O6PS3/c1-9(2)15-17(18,16-10(3)4)19-8-6-5-7-14-20(11,12)13/h9-10H,5-8H2,1-4H3,(H,11,12,13)
InChIKeyBMHXWFFFFMSWRG-UHFFFAOYSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.39
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
magnesium icosyl hydrogen sulfate
CID 21125099
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
CID 122658943
dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
CID 59371914
4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid
CID 15851135
methyl 2-di(propan-2-yloxy)phosphinothioylsulfanylacetate
CID 101152507
Sodiumn-tridecylsulphate
CID 131877406
alumane;octadecyl hydrogen sulfate
CID 175420064
CID 87182380
CID 87182380

Frequently Asked Questions

What is the IUPAC name of 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate?
The IUPAC name of 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate (CID 15851140) is 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate.
What is the SMILES notation for 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate?
The canonical SMILES for 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate is CC(C)OP(=S)(OC(C)C)SCCCCOS(=O)(=O)O.
What is the InChIKey of 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate?
The InChIKey is BMHXWFFFFMSWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O6PS3/c1-9(2)15-17(18,16-10(3)4)19-8-6-5-7-14-20(11,12)13/h9-10H,5-8H2,1-4H3,(H,11,12,13).
What are the key properties of 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate?
4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate has a molecular weight of 366.46 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate is sourced from PubChem (CID 15851140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).