2-ethylhexylsulfanyl dihydrogen phosphate

C8H19O4PS — CID 174308182

IUPAC2-ethylhexylsulfanyl dihydrogen phosphate
SMILESCCCCC(CC)CSOP(=O)(O)O
InChIInChI=1S/C8H19O4PS/c1-3-5-6-8(4-2)7-14-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyCFEQQSQZADWJAM-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.96
Rot. Bonds8

About 2-ethylhexylsulfanyl dihydrogen phosphate

2-ethylhexylsulfanyl dihydrogen phosphate (PubChem CID 174308182) has the molecular formula C8H19O4PS and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-ethylhexylsulfanyl dihydrogen phosphate.

Molecular Properties

Compound Name2-ethylhexylsulfanyl dihydrogen phosphate
PubChem CID174308182
Molecular FormulaC8H19O4PS
Molecular Weight242.28 g/mol
Exact Mass242.07
IUPAC Name2-ethylhexylsulfanyl dihydrogen phosphate
SMILESCCCCC(CC)CSOP(=O)(O)O
InChIInChI=1S/C8H19O4PS/c1-3-5-6-8(4-2)7-14-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyCFEQQSQZADWJAM-UHFFFAOYSA-N
XLogP2.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
CID 21217544
CID 87184341
CID 87184341
CID 131883274
CID 131883274
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
bis[[bis(2-ethylhexyl)amino]methyl] hydrogen phosphate
CID 153353654
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045
2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexylsulfanyl dihydrogen phosphate?
The IUPAC name of 2-ethylhexylsulfanyl dihydrogen phosphate (CID 174308182) is 2-ethylhexylsulfanyl dihydrogen phosphate.
What is the SMILES notation for 2-ethylhexylsulfanyl dihydrogen phosphate?
The canonical SMILES for 2-ethylhexylsulfanyl dihydrogen phosphate is CCCCC(CC)CSOP(=O)(O)O.
What is the InChIKey of 2-ethylhexylsulfanyl dihydrogen phosphate?
The InChIKey is CFEQQSQZADWJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4PS/c1-3-5-6-8(4-2)7-14-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-ethylhexylsulfanyl dihydrogen phosphate?
2-ethylhexylsulfanyl dihydrogen phosphate has a molecular weight of 242.28 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexylsulfanyl dihydrogen phosphate is sourced from PubChem (CID 174308182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).