dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate

C24H44O7P2S — CID 88808030

IUPACdicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate
SMILESO=P(OSC1CCCCC1)(OC1CCCCC1)OP(=O)(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C24H44O7P2S/c25-32(27-21-13-5-1-6-14-21,28-22-15-7-2-8-16-22)30-33(26,29-23-17-9-3-10-18-23)31-34-24-19-11-4-12-20-24/h21-24H,1-20H2
InChIKeyRFNNAGOIIRTDPQ-UHFFFAOYSA-N
MW538.62 g/mol
LogP9.26
Rot. Bonds11

About dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate

dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate (PubChem CID 88808030) has the molecular formula C24H44O7P2S and a molecular weight of 538.62 g/mol. Its IUPAC name is dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate.

Molecular Properties

Compound Namedicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate
PubChem CID88808030
Molecular FormulaC24H44O7P2S
Molecular Weight538.62 g/mol
Exact Mass538.23
IUPAC Namedicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate
SMILESO=P(OSC1CCCCC1)(OC1CCCCC1)OP(=O)(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C24H44O7P2S/c25-32(27-21-13-5-1-6-14-21,28-22-15-7-2-8-16-22)30-33(26,29-23-17-9-3-10-18-23)31-34-24-19-11-4-12-20-24/h21-24H,1-20H2
InChIKeyRFNNAGOIIRTDPQ-UHFFFAOYSA-N
XLogP9.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tricyclooctyl phosphate
CID 22995283
dicyclohexyl [cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphate
CID 175086196
tricyclobutyl phosphate
CID 66609052
dicyclohexyl ethenyl phosphate
CID 152633991
cyclohexyl dimethyl phosphate;N,N-dimethylmethanamine
CID 174717121
bis(dicyclohexyl phosphate);nickel(2+)
CID 22768614
[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane
CID 87979264
cyclohexyl ethyl methyl phosphate
CID 66729683
cyclopentyl fluoro methyl phosphate
CID 66729749
[fluoro(methyl)phosphoryl]oxycyclohexane
CID 14366907
[amino(cyclohexyloxy)phosphoryl] dihydrogen phosphate
CID 91239957
cyclohexylsulfanylphosphonic acid
CID 19374027

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate?
The IUPAC name of dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate (CID 88808030) is dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate.
What is the SMILES notation for dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate?
The canonical SMILES for dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate is O=P(OSC1CCCCC1)(OC1CCCCC1)OP(=O)(OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate?
The InChIKey is RFNNAGOIIRTDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7P2S/c25-32(27-21-13-5-1-6-14-21,28-22-15-7-2-8-16-22)30-33(26,29-23-17-9-3-10-18-23)31-34-24-19-11-4-12-20-24/h21-24H,1-20H2.
What are the key properties of dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate?
dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate has a molecular weight of 538.62 g/mol, XLogP of 9.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate is sourced from PubChem (CID 88808030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).