2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol

C31H65O4PS — CID 19428705

IUPAC2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCSCC(C)(O)P(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C31H65O4PS/c1-5-8-11-14-17-18-19-20-23-26-29-37-30-31(4,32)36(33,34-27-24-21-15-12-9-6-2)35-28-25-22-16-13-10-7-3/h32H,5-30H2,1-4H3
InChIKeyHZFYRYBZJRHBCH-UHFFFAOYSA-N
MW564.90 g/mol
LogP11.30
Rot. Bonds30

About 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol

2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol (PubChem CID 19428705) has the molecular formula C31H65O4PS and a molecular weight of 564.90 g/mol. Its IUPAC name is 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol
PubChem CID19428705
Molecular FormulaC31H65O4PS
Molecular Weight564.90 g/mol
Exact Mass564.43
IUPAC Name2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCSCC(C)(O)P(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C31H65O4PS/c1-5-8-11-14-17-18-19-20-23-26-29-37-30-31(4,32)36(33,34-27-24-21-15-12-9-6-2)35-28-25-22-16-13-10-7-3/h32H,5-30H2,1-4H3
InChIKeyHZFYRYBZJRHBCH-UHFFFAOYSA-N
XLogP11.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid
CID 57064211
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate
CID 88719949
3-heptadecylsulfanylpropyl methyl hydrogen phosphate
CID 175908049
1-(2,2-dimethylpropylsulfanyl)pentadecane
CID 54178193
ethane-1,1,1,2,2,2-hexol;hexadecyl dihydrogen phosphate
CID 175196460
1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
CID 88718866
1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
CID 88718944
7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
CID 141312091

Frequently Asked Questions

What is the IUPAC name of 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol?
The IUPAC name of 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol (CID 19428705) is 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol.
What is the SMILES notation for 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol?
The canonical SMILES for 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol is CCCCCCCCCCCCSCC(C)(O)P(=O)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol?
The InChIKey is HZFYRYBZJRHBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65O4PS/c1-5-8-11-14-17-18-19-20-23-26-29-37-30-31(4,32)36(33,34-27-24-21-15-12-9-6-2)35-28-25-22-16-13-10-7-3/h32H,5-30H2,1-4H3.
What are the key properties of 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol?
2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol has a molecular weight of 564.90 g/mol, XLogP of 11.30, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol is sourced from PubChem (CID 19428705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).