2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid

C16H35O3PS — CID 21217544

IUPAC2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
SMILESCCCCC(CC)COP(=O)(O)SCC(CC)CCCC
InChIInChI=1S/C16H35O3PS/c1-5-9-11-15(7-3)13-19-20(17,18)21-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyCEVDDZRVXDTULF-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.27
Rot. Bonds14

About 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid

2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid (PubChem CID 21217544) has the molecular formula C16H35O3PS and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid.

Molecular Properties

Compound Name2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
PubChem CID21217544
Molecular FormulaC16H35O3PS
Molecular Weight338.49 g/mol
Exact Mass338.20
IUPAC Name2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
SMILESCCCCC(CC)COP(=O)(O)SCC(CC)CCCC
InChIInChI=1S/C16H35O3PS/c1-5-9-11-15(7-3)13-19-20(17,18)21-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyCEVDDZRVXDTULF-UHFFFAOYSA-N
XLogP6.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
CID 87184341
CID 87184341
CID 131883274
CID 131883274
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
CID 173420087
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid?
The IUPAC name of 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid (CID 21217544) is 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid.
What is the SMILES notation for 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid?
The canonical SMILES for 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid is CCCCC(CC)COP(=O)(O)SCC(CC)CCCC.
What is the InChIKey of 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid?
The InChIKey is CEVDDZRVXDTULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O3PS/c1-5-9-11-15(7-3)13-19-20(17,18)21-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18).
What are the key properties of 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid?
2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid has a molecular weight of 338.49 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid is sourced from PubChem (CID 21217544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).