sodium (2-cyclohexylphenoxy)-dodecylphosphinate

C24H40NaO3P — CID 23713210

IUPACsodium (2-cyclohexylphenoxy)-dodecylphosphinate
SMILESCCCCCCCCCCCCP(=O)([O-])Oc1ccccc1C1CCCCC1.[Na+]
InChIInChI=1S/C24H41O3P.Na/c1-2-3-4-5-6-7-8-9-10-16-21-28(25,26)27-24-20-15-14-19-23(24)22-17-12-11-13-18-22;/h14-15,19-20,22H,2-13,16-18,21H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyGKSHKFXGRFISOO-UHFFFAOYSA-M
MW430.55 g/mol
LogP4.59
Rot. Bonds14

About sodium (2-cyclohexylphenoxy)-dodecylphosphinate

sodium (2-cyclohexylphenoxy)-dodecylphosphinate (PubChem CID 23713210) has the molecular formula C24H40NaO3P and a molecular weight of 430.55 g/mol. Its IUPAC name is sodium (2-cyclohexylphenoxy)-dodecylphosphinate.

Molecular Properties

Compound Namesodium (2-cyclohexylphenoxy)-dodecylphosphinate
PubChem CID23713210
Molecular FormulaC24H40NaO3P
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Namesodium (2-cyclohexylphenoxy)-dodecylphosphinate
SMILESCCCCCCCCCCCCP(=O)([O-])Oc1ccccc1C1CCCCC1.[Na+]
InChIInChI=1S/C24H41O3P.Na/c1-2-3-4-5-6-7-8-9-10-16-21-28(25,26)27-24-20-15-14-19-23(24)22-17-12-11-13-18-22;/h14-15,19-20,22H,2-13,16-18,21H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyGKSHKFXGRFISOO-UHFFFAOYSA-M
XLogP4.59
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2-cyclohexylphenoxy)-dodecylphosphinate?
The IUPAC name of sodium (2-cyclohexylphenoxy)-dodecylphosphinate (CID 23713210) is sodium (2-cyclohexylphenoxy)-dodecylphosphinate.
What is the SMILES notation for sodium (2-cyclohexylphenoxy)-dodecylphosphinate?
The canonical SMILES for sodium (2-cyclohexylphenoxy)-dodecylphosphinate is CCCCCCCCCCCCP(=O)([O-])Oc1ccccc1C1CCCCC1.[Na+].
What is the InChIKey of sodium (2-cyclohexylphenoxy)-dodecylphosphinate?
The InChIKey is GKSHKFXGRFISOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H41O3P.Na/c1-2-3-4-5-6-7-8-9-10-16-21-28(25,26)27-24-20-15-14-19-23(24)22-17-12-11-13-18-22;/h14-15,19-20,22H,2-13,16-18,21H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium (2-cyclohexylphenoxy)-dodecylphosphinate?
sodium (2-cyclohexylphenoxy)-dodecylphosphinate has a molecular weight of 430.55 g/mol, XLogP of 4.59, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-cyclohexylphenoxy)-dodecylphosphinate is sourced from PubChem (CID 23713210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).