phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid

C15H29O6P2S+ — CID 154585765

IUPACphosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid
SMILESCC(C)=CCC/C(C)=C\CCC(C)C[CH+]SP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,12,15H,5-6,8,10-11H2,1-4H3,(H2-,16,17,18,19,20)/p+1/b14-9-
InChIKeyDHHHPNKIISWFSN-ZROIWOOFSA-O
MW399.41 g/mol
LogP5.59
Rot. Bonds12

About phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid

phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid (PubChem CID 154585765) has the molecular formula C15H29O6P2S+ and a molecular weight of 399.41 g/mol. Its IUPAC name is phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid.

Molecular Properties

Compound Namephosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid
PubChem CID154585765
Molecular FormulaC15H29O6P2S+
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Namephosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid
SMILESCC(C)=CCC/C(C)=C\CCC(C)C[CH+]SP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,12,15H,5-6,8,10-11H2,1-4H3,(H2-,16,17,18,19,20)/p+1/b14-9-
InChIKeyDHHHPNKIISWFSN-ZROIWOOFSA-O
XLogP5.59
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid?
The IUPAC name of phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid (CID 154585765) is phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid.
What is the SMILES notation for phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid?
The canonical SMILES for phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid is CC(C)=CCC/C(C)=C\CCC(C)C[CH+]SP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid?
The InChIKey is DHHHPNKIISWFSN-ZROIWOOFSA-O. The full InChI is InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,12,15H,5-6,8,10-11H2,1-4H3,(H2-,16,17,18,19,20)/p+1/b14-9-.
What are the key properties of phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid?
phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid has a molecular weight of 399.41 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxy-[(6Z)-3,7,11-trimethyldodeca-6,10-dienyl]sulfanylphosphinic acid is sourced from PubChem (CID 154585765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).