[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate

C16H24O7P2S — CID 123132253

IUPAC[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CSc1ccccc1
InChIInChI=1S/C16H24O7P2S/c1-14(11-12-22-25(20,21)23-24(17,18)19)7-6-8-15(2)13-26-16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,20,21)(H2,17,18,19)/b14-11+,15-8+
InChIKeyIBODFWQGOKTNEE-GGQZXFEVSA-N
MW422.38 g/mol
LogP4.68
Rot. Bonds11

About [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate

[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 123132253) has the molecular formula C16H24O7P2S and a molecular weight of 422.38 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID123132253
Molecular FormulaC16H24O7P2S
Molecular Weight422.38 g/mol
Exact Mass422.07
IUPAC Name[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CSc1ccccc1
InChIInChI=1S/C16H24O7P2S/c1-14(11-12-22-25(20,21)23-24(17,18)19)7-6-8-15(2)13-26-16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,20,21)(H2,17,18,19)/b14-11+,15-8+
InChIKeyIBODFWQGOKTNEE-GGQZXFEVSA-N
XLogP4.68
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643117
azane;[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643116
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 5280700
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643215
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate (CID 123132253) is [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CSc1ccccc1.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is IBODFWQGOKTNEE-GGQZXFEVSA-N. The full InChI is InChI=1S/C16H24O7P2S/c1-14(11-12-22-25(20,21)23-24(17,18)19)7-6-8-15(2)13-26-16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,20,21)(H2,17,18,19)/b14-11+,15-8+.
What are the key properties of [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 422.38 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 123132253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).